NPs Basic Information
|
Name |
Versicolol A
|
| Molecular Formula | C16H20O3 | |
| IUPAC Name* |
6-methoxy-3-methyl-5-(3-methylbut-2-enyl)-1H-isochromen-7-ol
|
|
| SMILES |
COc1c(O)cc2c(c1CC=C(C)C)C=C(C)OC2
|
|
| InChI |
InChI=1S/C16H20O3/c1-10(2)5-6-13-14-7-11(3)19-9-12(14)8-15(17)16(13)18-4/h5,7-8,17H,6,9H2,1-4H3
|
|
| InChIKey |
FFFPBJZWMQSGBR-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 260.33 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.815 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.709 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.181 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.34 | Plasma Protein Binding (PPB): | 92.06% |
| Volume Distribution (VD): | 2.394 | Fu: | 9.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.783 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.921 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.685 |
| CYP2D6-inhibitor: | 0.113 | CYP2D6-substrate: | 0.866 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.561 |
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ADMET: Excretion
| Clearance (CL): | 4.447 | Half-life (T1/2): | 0.806 |
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ADMET: Toxicity
| hERG Blockers: | 0.135 | Human Hepatotoxicity (H-HT): | 0.682 |
| Drug-inuced Liver Injury (DILI): | 0.257 | AMES Toxicity: | 0.698 |
| Rat Oral Acute Toxicity: | 0.111 | Maximum Recommended Daily Dose: | 0.637 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.582 |
| Eye Corrosion: | 0.055 | Eye Irritation: | 0.748 |
| Respiratory Toxicity: | 0.863 |
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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 | ||
| ENC005944 |  |
0.645 | D04FBR |  |
0.264 | ||
| ENC006000 |  |
0.479 | D0W6DG |  |
0.250 | ||
| ENC004839 |  |
0.411 | D06GCK |  |
0.222 | ||
| ENC005101 |  |
0.391 | D0G4KG |  |
0.221 | ||
| ENC005102 |  |
0.391 | D03VFL |  |
0.215 | ||
| ENC006003 |  |
0.385 | D0Q0PR |  |
0.213 | ||
| ENC004833 |  |
0.370 | D09EBS |  |
0.212 | ||
| ENC004152 |  |
0.369 | D05QDC |  |
0.208 | ||
| ENC004925 |  |
0.364 | D0E9CD |  |
0.206 | ||
| ENC004467 |  |
0.362 | D05GPO |  |
0.206 | ||