NPs Basic Information
|
Name |
Stilben-4-ol
|
| Molecular Formula | C14H12O | |
| IUPAC Name* |
4-(2-phenylethenyl)phenol
|
|
| SMILES |
C1=CC=C(C=C1)C=CC2=CC=C(C=C2)O
|
|
| InChI |
InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H
|
|
| InChIKey |
QVLMUEOXQBUPAH-UHFFFAOYSA-N
|
|
| Synonyms |
Stilben-4-ol; S6E4ZX5JSS; 4-Hydroxystilbene, trans-; monostyrylphenol; 4-hydroxy stilbene; EINECS 229-483-8; UNII-S6E4ZX5JSS; DTXSID00859979; EINECS 223-328-8; NSC 43309; NSC 48625; DB-054826; DB-099370; FT-0636179; Q27116922
|
|
| CAS | 3839-46-1 | |
| PubChem CID | 92971 | |
| 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: | 196.24 | ALogp: | 4.1 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.777 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.559 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.5 | Plasma Protein Binding (PPB): | 97.89% |
| Volume Distribution (VD): | 1.063 | Fu: | 1.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.189 |
| CYP2C19-inhibitor: | 0.824 | CYP2C19-substrate: | 0.174 |
| CYP2C9-inhibitor: | 0.48 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.151 | CYP2D6-substrate: | 0.906 |
| CYP3A4-inhibitor: | 0.116 | CYP3A4-substrate: | 0.322 |
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ADMET: Excretion
| Clearance (CL): | 13.356 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.225 | Human Hepatotoxicity (H-HT): | 0.214 |
| Drug-inuced Liver Injury (DILI): | 0.052 | AMES Toxicity: | 0.839 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.055 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.321 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.405 |
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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 | ||
| ENC001456 |  |
0.717 | D0H6TP |  |
0.517 | ||
| ENC001097 |  |
0.508 | D01ZJK |  |
0.415 | ||
| ENC001428 |  |
0.500 | D00HPK |  |
0.397 | ||
| ENC001400 |  |
0.435 | D0Y7EM |  |
0.385 | ||
| ENC001615 |  |
0.431 | D06ZPS |  |
0.366 | ||
| ENC001420 |  |
0.426 | D0I0DL |  |
0.361 | ||
| ENC001854 |  |
0.418 | D0L1WV |  |
0.348 | ||
| ENC001091 |  |
0.415 | D06LHG |  |
0.342 | ||
| ENC000005 |  |
0.408 | D09ZQN |  |
0.333 | ||
| ENC002253 |  |
0.406 | D02WCI |  |
0.333 | ||