PubChem簡介-查詢藥物與有機化學分子的資料庫

PubChem資料庫簡介-免費查詢藥物與有機化學分子的資料庫

皮膚科  王修含 醫師

PubChem資料庫提供與生物活動相關的有機小分子資料，由美國國家衛生研究院(NIH)的下屬機構：「美國國家生物技術信息中心」(NCBI)負責維護。PubChem屬於NIH「分子圖書館」( Molecular Libraries Roadmap Initiative)的一部份，可由www免費進入查詢資訊，亦可利用FTP將其內數以百萬筆的化學資料庫免費下載。

PubChem資料庫可查詢各種有機化學分子，包括藥物、化工原料皆收錄在內。

以查詢藥物阿斯匹靈(aspirin)為例：
1. 先進入PubChem首頁
http://pubchem.ncbi.nlm.nih.gov/


2. 在搜尋欄打入"aspirin", 會出現與aspirin有關的各種化合物


以第一項為例：除了結構式簡圖之外，尚有下列摘要資訊
aspirin; Acylpyrin; Colfarit ...
IUPAC: 2-acetyloxybenzoic acid
MW: 180.157420 g/mol | MF: C₉H₈O₄
Tested in BioAssays: All: 225, Active: 2; BioActivity Analysis
Cyclooxygenase Inhibitors... more

3. 選擇其中一項，進入極其詳盡的細節說明


這些細項，包括


Drug and Chemical Information:         

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Aspirin

Pharmacological Action (藥理學作用)
Pharmacological Classification (藥理學分類)
Chemical Classification (化學分類)
Safety and Toxicology (安全性與毒理學)

BioActivity Results:

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Tested in BioAssays
BioActivity Summary

Depositor-Supplied Synonyms: (Total: 326)

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Properties Computed from Structure:

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Molecular Weight	180.15742 [g/mol]
Molecular Formula	C9H8O4
XLogP	1.4
H-Bond Donor	1
H-Bond Acceptor	4
Rotatable Bond Count	3
Exact Mass	180.042259
MonoIsotopic Mass	180.042259
Topological Polar Surface Area	63.6
Heavy Atom Count	13
Formal Charge	0
Complexity	212
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

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IUPAC Name: 2-acetyloxybenzoic acid
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,
12)/f/h11H

Compound Information:

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CID: 2244   

Create Date: 2004-09-16

Related Compounds:

Same, Connectivity: 2 Links

Similar Compounds: 1406 Links

Substance Information:

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Substances
Category

上述各項的詳細情況附錄於後，以供參考：

SID: 48413237 - External ID: 20108
SID: 48415582 - External ID: 22622
SID: 48422771 - External ID: 30626
SID: 48424784 - External ID: 33147
SID: 48424785 - External ID: 33148
SID: 56310976 - External ID: 43470
SID: 56312834 - External ID: 47733
SID: 56313577 - External ID: 48551

Drug and Chemical Information: (Total:1)         

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Aspirin

Pharmacological Action

Anti-Inflammatory Agents, Non-Steroidal - Anti-inflammatory agents that are not steroids. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and ... Anti-Inflammatory Agents, Non-Steroidal - Anti-inflammatory agents that are not steroids. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They are used primarily in the treatment of chronic arthritic conditions and certain soft tissue disorders associated with pain and inflammation. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. Certain NSAIDs also may inhibit lipoxygenase enzymes or TYPE C PHOSPHOLIPASES or may modulate T-cell function. (AMA Drug Evaluations Annual, 1994, p 1814-5)

Fibrinolytic Agents - Fibrinolysin or agents that convert plasminogen to fibrinolysin (PLASMIN).

Platelet Aggregation Inhibitors - Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and ... Platelet Aggregation Inhibitors - Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

Cyclooxygenase Inhibitors - Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme ... Cyclooxygenase Inhibitors - Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

  Pharmacological Classification

Chemical Actions and Uses
      Pharmacologic Actions
            Molecular Mechanisms of Pharmacological Action
                  Enzyme Inhibitors
                        Cyclooxygenase Inhibitors
                  Fibrin Modulating Agents
                        Fibrinolytic Agents
            Physiological Effects of Drugs
                  Peripheral Nervous System Agents
                        Sensory System Agents
                              Analgesics
                                    Analgesics, Non-Narcotic
                                          Anti-Inflammatory Agents, Non-Steroidal
                                                Cyclooxygenase Inhibitors
            Therapeutic Uses
                  Anti-Inflammatory Agents
                        Anti-Inflammatory Agents, Non-Steroidal
                              Cyclooxygenase Inhibitors
                  Antirheumatic Agents
                        Anti-Inflammatory Agents, Non-Steroidal
                  Cardiovascular Agents
                        Fibrinolytic Agents
                  Hematologic Agents
                        Fibrinolytic Agents
                        Platelet Aggregation Inhibitors

  Chemical Classification

Organic Chemicals
      Carboxylic Acids
            Acids, Carbocyclic
                  Benzoic Acids
                        Hydroxybenzoic Acids
                              Salicylic Acids
                                    Aspirin
            Hydroxy Acids
                  Hydroxybenzoic Acids
                        Salicylic Acids
                              Aspirin
      Phenols
            Hydroxybenzoic Acids
                  Salicylic Acids
                        Aspirin

Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

NIOSH ICSC - NIOSH International Chemical Safety Cards

NJ-HSFS - New Jersey Material Data Safety Sheets

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

GENETOX - Genetic toxicology information

Haz-Map - Occupational toxicology information

TOXLINE - Citations to the toxicological literature

LactMed - Information on chemicals that breastfeeding mothers may be exposed

ClinicalTrials.gov - Registry of federal and private clinical trials

NTP DBS - Toxicological assay results

Literature Choose by Subheadings:

administration and dosage	adverse effects	agonists
analogs and derivatives	analysis	antagonists and inhibitors
blood	cerebrospinal fluid	chemical synthesis
chemistry	classification	contraindications
diagnostic use	economics	history
immunology	isolation and purification	metabolism
pharmacokinetics	pharmacology	physiology
poisoning	radiation effects	standards
supply and distribution	therapeutic use	therapy
toxicity	urine

Literature Keyword Mining Tool

BioActivity Results:

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Tested in BioAssays: All: 225   Active: 2   Inactive: 214
BioActivity Summary: This Compound   with Similar Compounds

AID: 1195 Source: EPA DSSTox DSSTox (FDAMDD) FDA Maximum (Recommended) Daily Dose Database AID: 1030 Source: NCGC Concentration-Response Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1) AID: 1460 Source: NCGC qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding AID: 1459 Source: NCGC Validation of Assay for Modulators of Lamin A Splicing

more ...

Depositor-Supplied Synonyms: (Total: 326)

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Display: Next 10 | All | Sort: Weight Alphabetic

aspirin
Acylpyrin
Colfarit
Ecotrin
Acetylsalicylate
Enterosarein
Acenterine
Polopiryna
Micristin
Acetosal

Properties Computed from Structure:

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Molecular Weight	180.15742 [g/mol]
Molecular Formula	C9H8O4
XLogP	1.4
H-Bond Donor	1
H-Bond Acceptor	4
Rotatable Bond Count	3
Exact Mass	180.042259
MonoIsotopic Mass	180.042259
Topological Polar Surface Area	63.6
Heavy Atom Count	13
Formal Charge	0
Complexity	212
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

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IUPAC Name: 2-acetyloxybenzoic acid
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,
12)/f/h11H

Compound Information:

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CID: 2244   

Create Date: 2004-09-16

Related Compounds: