NPs Basic Information
|
Name |
Coumarinic acid
|
| Molecular Formula | C9H8O3 | |
| IUPAC Name* |
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
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|
| SMILES |
C1=CC=C(C(=C1)/C=C\C(=O)O)O
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|
| InChI |
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-
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|
| InChIKey |
PMOWTIHVNWZYFI-WAYWQWQTSA-N
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| Synonyms |
Coumarinic acid; 2-Coumarinate; cis-o-Hydroxycinnamic acid; cis-o-Coumaric acid; (Z)-form; o-Hydroxycinnamic acid, cis-; 2-Hydroxycinnamic acid, (2Z)-; Cinnamic acid, o-hydroxy-, (Z)-; 388YT9184W; 495-79-4; (2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (Z)-; cis-2-Hydroxycinnamate; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2Z)-; Cumarinsaure; cis-2-coumaric acid; cis-2-Hydroxy cinnamate; (Z)-3-(2-hydroxyphenyl)prop-2-enoic acid; cis-2-hydroxycinnamic acid; (2Z)-2-hydroxycinnamic acid; SCHEMBL892006; UNII-388YT9184W; CHEBI:28873; Cinnamic acid, 2-hydroxy-, cis-; ZINC4632126; (2Z)-3-(2-hydroxyphenyl)acrylic acid; Cinnamic acid, O-hydroxy-, (Z)- (8CI); 3-(2-Hydroxyphenyl)-(Z)-2-Propenoic acid; 3-(2-Hydroxyphenyl)-(2Z)-2-Propenoic acid; 3-(2-Hydroxyphenyl)-2-propenoic acid, 9CI; C05838; Q27103936; 7AF78CE0-7D8B-427A-8189-578C732F4E8E
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| CAS | 495-79-4 | |
| PubChem CID | 5280841 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 164.16 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.903 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.169 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.423 | Plasma Protein Binding (PPB): | 90.36% |
| Volume Distribution (VD): | 0.276 | Fu: | 6.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.091 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.245 | CYP2C9-substrate: | 0.623 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 4.228 | Half-life (T1/2): | 0.909 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.563 |
| Drug-inuced Liver Injury (DILI): | 0.186 | AMES Toxicity: | 0.087 |
| Rat Oral Acute Toxicity: | 0.867 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.915 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.913 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.675 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000166 |  |
0.568 | D01ZJK |  |
0.561 | ||
| ENC001091 |  |
0.561 | D07HBX |  |
0.538 | ||
| ENC000409 |  |
0.500 | D0V9EN |  |
0.478 | ||
| ENC001420 |  |
0.500 | D0F5ZM |  |
0.389 | ||
| ENC001440 |  |
0.478 | D0N3UL |  |
0.346 | ||
| ENC000108 |  |
0.463 | D0GY5Z |  |
0.333 | ||
| ENC001101 |  |
0.449 | D0Y0JH |  |
0.323 | ||
| ENC000021 |  |
0.447 | D0C7AA |  |
0.323 | ||
| ENC001774 |  |
0.434 | D0T3NY |  |
0.321 | ||
| ENC000104 |  |
0.432 | D0R1CR |  |
0.320 | ||