NPs Basic Information
|
Name |
ergosta-4,6,8(14),22-tetraene-3one
|
| Molecular Formula | C28H40O | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
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| SMILES |
CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C)C3CCC21C
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|
| InChI |
InChI=1S/C28H40O/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/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24?,26?,27-,28+/m0/s1
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|
| InChIKey |
OIMXTYUHMBQQJM-KWLQUXINSA-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: | 392.63 | ALogp: | 7.5 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.449 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.93 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.385 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 99.38% |
| Volume Distribution (VD): | 2.879 | Fu: | 1.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.655 |
| CYP2C19-inhibitor: | 0.293 | CYP2C19-substrate: | 0.966 |
| CYP2C9-inhibitor: | 0.317 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.254 | CYP2D6-substrate: | 0.456 |
| CYP3A4-inhibitor: | 0.914 | CYP3A4-substrate: | 0.924 |
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ADMET: Excretion
| Clearance (CL): | 12.763 | Half-life (T1/2): | 0.042 |
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ADMET: Toxicity
| hERG Blockers: | 0.239 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.106 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.16 | Maximum Recommended Daily Dose: | 0.72 |
| Skin Sensitization: | 0.404 | Carcinogencity: | 0.532 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC001861 |  |
1.000 | D06JPB |  |
0.379 | ||
| ENC004022 |  |
1.000 | D0G8OC |  |
0.368 | ||
| ENC003368 |  |
0.852 | D0G5CF |  |
0.361 | ||
| ENC003739 |  |
0.800 | D0G8BV |  |
0.346 | ||
| ENC003880 |  |
0.780 | D0F1UL |  |
0.346 | ||
| ENC003667 |  |
0.778 | D04GJN |  |
0.298 | ||
| ENC004736 |  |
0.758 | D0Z1XD |  |
0.294 | ||
| ENC004834 |  |
0.742 | D06XMU |  |
0.287 | ||
| ENC004998 |  |
0.737 | D07BSQ |  |
0.286 | ||
| ENC002984 |  |
0.688 | D04ATM |  |
0.284 | ||