NPs Basic Information
|
Name |
20-hydroxyl-ergosta-4,6,8(14),22-tetraen-3-one
|
| Molecular Formula | C28H40O2 | |
| IUPAC Name* |
17-(2-hydroxy-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)(O)C1CCC2=C3C=CC4=CC(=O)CCC4(C)C3CCC21C
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|
| InChI |
InChI=1S/C28H40O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h7-8,11,16-19,24-25,30H,9-10,12-15H2,1-6H3/b16-11+/t19?,24?,25?,26-,27-,28-/m0/s1
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|
| InChIKey |
IIXXOXSSWTZBTQ-SUTRGFOZSA-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: | 408.63 | ALogp: | 6.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.903 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.117 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 98.21% |
| Volume Distribution (VD): | 1.694 | Fu: | 1.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.55 |
| CYP2C19-inhibitor: | 0.31 | CYP2C19-substrate: | 0.944 |
| CYP2C9-inhibitor: | 0.273 | CYP2C9-substrate: | 0.11 |
| CYP2D6-inhibitor: | 0.178 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.915 | CYP3A4-substrate: | 0.927 |
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ADMET: Excretion
| Clearance (CL): | 10.871 | Half-life (T1/2): | 0.073 |
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ADMET: Toxicity
| hERG Blockers: | 0.266 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.056 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.229 | Maximum Recommended Daily Dose: | 0.885 |
| Skin Sensitization: | 0.553 | Carcinogencity: | 0.865 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC003880 |  |
0.745 | D0G8BV |  |
0.339 | ||
| ENC004737 |  |
0.742 | D0F1UL |  |
0.339 | ||
| ENC004022 |  |
0.742 | D04GJN |  |
0.304 | ||
| ENC001861 |  |
0.742 | D0Z1XD |  |
0.300 | ||
| ENC003739 |  |
0.708 | D06JPB |  |
0.296 | ||
| ENC003368 |  |
0.667 | D06XMU |  |
0.294 | ||
| ENC005009 |  |
0.657 | D04ATM |  |
0.291 | ||
| ENC004998 |  |
0.653 | D0G8OC |  |
0.286 | ||
| ENC003667 |  |
0.653 | D0I2SD |  |
0.282 | ||
| ENC004736 |  |
0.573 | D0G5CF |  |
0.281 | ||