NPs Basic Information
|
Name |
ergosta-7,24(24')-dien-3β-ol
|
| Molecular Formula | C28H46O | |
| IUPAC Name* |
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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|
| SMILES |
C=C(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C
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|
| InChI |
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
|
|
| InChIKey |
BTCAEOLDEYPGGE-JVAZTMFWSA-N
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|
| 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: | 398.68 | ALogp: | 7.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.659 | MDCK Permeability: | 0.00001130 |
| Pgp-inhibitor: | 0.091 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.738 |
| 30% Bioavailability (F30%): | 0.17 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.939 | Plasma Protein Binding (PPB): | 98.13% |
| Volume Distribution (VD): | 1.244 | Fu: | 1.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.079 | CYP1A2-substrate: | 0.585 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.918 |
| CYP2C9-inhibitor: | 0.166 | CYP2C9-substrate: | 0.325 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.881 |
| CYP3A4-inhibitor: | 0.354 | CYP3A4-substrate: | 0.464 |
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ADMET: Excretion
| Clearance (CL): | 14.208 | Half-life (T1/2): | 0.011 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.08 |
| Drug-inuced Liver Injury (DILI): | 0.07 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.081 | Maximum Recommended Daily Dose: | 0.682 |
| Skin Sensitization: | 0.022 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.61 |
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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 | ||
 |
D0G3SH |  |
0.481 | ||||
|
D03ZTE |  |
0.481 | ||||
|
D0Y7LD |  |
0.455 | ||||
|
D0M4WA |  |
0.434 | ||||
|
D0OR2L |  |
0.395 | ||||
|
D0K5WS |  |
0.374 | ||||
|
D00VZZ |  |
0.371 | ||||
|
D08SVH |  |
0.361 | ||||
|
D0B4RU |  |
0.346 | ||||
|
D02ZGI |  |
0.339 | ||||