NPs Basic Information
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Name |
14α-hydroxyergosta-4,7,22-triene-3,6-dione
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| Molecular Formula | C28H40O3 | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-14-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,6-dione
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| SMILES |
CC(C)C(C)C=CC(C)C1CCC2(O)C3=CC(=O)C4=CC(=O)CCC4(C)C3CCC12C
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| InChI |
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,15-19,21-22,31H,9-14H2,1-6H3/b8-7+/t18-,19+,21+,22-,26+,27+,28+/m0/s1
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| InChIKey |
OLCXVWZQYIAKLU-XOAGXEAJSA-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: | 424.63 | ALogp: | 5.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.568 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.75 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.972 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.265 | Plasma Protein Binding (PPB): | 98.26% |
| Volume Distribution (VD): | 1.17 | Fu: | 2.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.44 |
| CYP2C19-inhibitor: | 0.188 | CYP2C19-substrate: | 0.912 |
| CYP2C9-inhibitor: | 0.241 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.049 |
| CYP3A4-inhibitor: | 0.919 | CYP3A4-substrate: | 0.939 |
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ADMET: Excretion
| Clearance (CL): | 14.03 | Half-life (T1/2): | 0.051 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.097 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.426 | Maximum Recommended Daily Dose: | 0.859 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.797 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC002188 |  |
0.700 | D04GJN |  |
0.394 | ||
| ENC002985 |  |
0.700 | D0G8OC |  |
0.367 | ||
| ENC001990 |  |
0.663 | D06JPB |  |
0.367 | ||
| ENC002480 |  |
0.615 | D0G5CF |  |
0.361 | ||
| ENC004615 |  |
0.594 | D0I2SD |  |
0.357 | ||
| ENC003120 |  |
0.579 | D0Z1XD |  |
0.343 | ||
| ENC004906 |  |
0.579 | D0G8BV |  |
0.321 | ||
| ENC001861 |  |
0.562 | D0IX6I |  |
0.314 | ||
| ENC004022 |  |
0.562 | D0X4RS |  |
0.304 | ||
| ENC004737 |  |
0.562 | D0EP0C |  |
0.299 | ||