NPs Basic Information
|
Name |
Variculanol
|
| Molecular Formula | C25H40O2 | |
| IUPAC Name* |
(2E,11E)-2,9,12-trimethyl-16-methylidene-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11-diene-7,10-diol
|
|
| SMILES |
C/C/1=C\C(C2(CC(C(C2C/C=C(/C3CCC(=C)C3CC1)\C)C(C)C)O)C)O
|
|
| InChI |
InChI=1S/C25H40O2/c1-15(2)24-21-12-9-18(5)20-11-8-17(4)19(20)10-7-16(3)13-23(27)25(21,6)14-22(24)26/h9,13,15,19-24,26-27H,4,7-8,10-12,14H2,1-3,5-6H3/b16-13+,18-9+
|
|
| InChIKey |
OHABHHQPUHXDEY-MWHRKDJPSA-N
|
|
| Synonyms |
Variculanol; BS-1371
|
|
| CAS | NA | |
| PubChem CID | 156023508 | |
| 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: | 372.6 | ALogp: | 4.9 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.649 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.898 | 20% Bioavailability (F20%): | 0.056 |
| 30% Bioavailability (F30%): | 0.038 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.96 | Plasma Protein Binding (PPB): | 95.52% |
| Volume Distribution (VD): | 1.192 | Fu: | 1.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.579 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.822 |
| CYP2C9-inhibitor: | 0.149 | CYP2C9-substrate: | 0.755 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.853 |
| CYP3A4-inhibitor: | 0.209 | CYP3A4-substrate: | 0.482 |
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ADMET: Excretion
| Clearance (CL): | 7.541 | Half-life (T1/2): | 0.044 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.394 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.031 | Carcinogencity: | 0.013 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.071 |
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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 | ||
| ENC004376 |  |
0.425 | D04SFH |  |
0.282 | ||
| ENC000800 |  |
0.407 | D0Z1FX |  |
0.282 | ||
| ENC000831 |  |
0.407 | D0G5CF |  |
0.270 | ||
| ENC002227 |  |
0.407 | D08QMX |  |
0.262 | ||
| ENC002224 |  |
0.407 | D00YWP |  |
0.262 | ||
| ENC002223 |  |
0.407 | D08SVH |  |
0.260 | ||
| ENC004312 |  |
0.379 | D06JPB |  |
0.254 | ||
| ENC004616 |  |
0.356 | D0T2PL |  |
0.250 | ||
| ENC001663 |  |
0.341 | D05BTM |  |
0.250 | ||
| ENC002199 |  |
0.341 | D0Y7LD |  |
0.248 | ||