NPs Basic Information
|
Name |
Versicolol B
|
| Molecular Formula | C16H20O2 | |
| IUPAC Name* |
6-methoxy-3-methyl-5-(3-methylbut-2-enyl)-1H-isochromene
|
|
| SMILES |
COc1ccc2c(c1CC=C(C)C)C=C(C)OC2
|
|
| InChI |
InChI=1S/C16H20O2/c1-11(2)5-7-14-15-9-12(3)18-10-13(15)6-8-16(14)17-4/h5-6,8-9H,7,10H2,1-4H3
|
|
| InChIKey |
LNERBHHCYRSDHU-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: | 244.33 | ALogp: | 4.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.717 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.741 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.992 | Pgp-substrate: | 0.043 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.598 |
| 30% Bioavailability (F30%): | 0.329 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.349 | Plasma Protein Binding (PPB): | 95.38% |
| Volume Distribution (VD): | 6.242 | Fu: | 5.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.854 |
| CYP2C19-inhibitor: | 0.94 | CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.512 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.206 | CYP2D6-substrate: | 0.865 |
| CYP3A4-inhibitor: | 0.471 | CYP3A4-substrate: | 0.346 |
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ADMET: Excretion
| Clearance (CL): | 15.052 | Half-life (T1/2): | 0.392 |
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ADMET: Toxicity
| hERG Blockers: | 0.127 | Human Hepatotoxicity (H-HT): | 0.896 |
| Drug-inuced Liver Injury (DILI): | 0.748 | AMES Toxicity: | 0.942 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.471 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.543 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.485 |
| Respiratory Toxicity: | 0.826 |
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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 | ||
| ENC005943 |  |
0.645 | D0W6DG |  |
0.271 | ||
| ENC006003 |  |
0.582 | D0E9CD |  |
0.250 | ||
| ENC006000 |  |
0.493 | D0R9VR |  |
0.236 | ||
| ENC004467 |  |
0.373 | D09GYT |  |
0.233 | ||
| ENC005245 |  |
0.356 | D03DIG |  |
0.228 | ||
| ENC005000 |  |
0.346 | D0X5KF |  |
0.228 | ||
| ENC004152 |  |
0.345 | D01FFA |  |
0.228 | ||
| ENC002641 |  |
0.333 | D09DHY |  |
0.226 | ||
| ENC004300 |  |
0.329 | D02LCR |  |
0.225 | ||
| ENC002964 |  |
0.325 | D0Q4YI |  |
0.224 | ||