NPs Basic Information
|
Name |
Versisterol
|
| Molecular Formula | C28H40O3 | |
| IUPAC Name* |
6-(5,6-dimethylhept-3-en-2-yl)-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-14,18-dione
|
|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC23OC24C(=O)CC2=CC(=O)CCC2(C)C4CCC13C
|
|
| InChI |
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-10-14-27-26(22,6)13-11-23-25(5)12-9-21(29)15-20(25)16-24(30)28(23,27)31-27/h7-8,15,17-19,22-23H,9-14,16H2,1-6H3/b8-7+/t18-,19-,22-,23-,25+,26-,27-,28-/m1/s1
|
|
| InChIKey |
PZSSFPHORUXODR-ICAJPFOASA-N
|
|
| Synonyms |
NA
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|
| 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: | 424.63 | ALogp: | 6.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 46.7 | Aromatic Rings: | 5 |
| Heavy Atoms: | 31 | QED Weighted: | 0.403 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.952 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.985 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.721 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.845 | Plasma Protein Binding (PPB): | 99.31% |
| Volume Distribution (VD): | 1.53 | Fu: | 1.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.962 |
| CYP2C9-inhibitor: | 0.224 | CYP2C9-substrate: | 0.03 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.738 | CYP3A4-substrate: | 0.946 |
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ADMET: Excretion
| Clearance (CL): | 16.238 | Half-life (T1/2): | 0.095 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.069 |
| Drug-inuced Liver Injury (DILI): | 0.115 | AMES Toxicity: | 0.151 |
| Rat Oral Acute Toxicity: | 0.809 | Maximum Recommended Daily Dose: | 0.138 |
| Skin Sensitization: | 0.117 | Carcinogencity: | 0.709 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC002480 |  |
0.625 | D06JPB |  |
0.352 | ||
| ENC004905 |  |
0.594 | D0G8OC |  |
0.352 | ||
| ENC002665 |  |
0.542 | D0Z1XD |  |
0.352 | ||
| ENC002985 |  |
0.527 | D0G5CF |  |
0.347 | ||
| ENC002188 |  |
0.527 | D0G8BV |  |
0.342 | ||
| ENC002481 |  |
0.523 | D0EP0C |  |
0.339 | ||
| ENC003120 |  |
0.518 | D0I2SD |  |
0.330 | ||
| ENC004906 |  |
0.518 | D04GJN |  |
0.330 | ||
| ENC004022 |  |
0.500 | D0IX6I |  |
0.322 | ||
| ENC004737 |  |
0.500 | D0X4RS |  |
0.312 | ||