NPs Basic Information
|
Name |
25,28-dihydroxyergosta-4,6,8(14),22-tetraen-3-one
|
| Molecular Formula | C28H40O3 | |
| IUPAC Name* |
17-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-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=CC(CO)C(C)(C)O)C1CCC2=C3C=CC4=CC(=O)CCC4(C)C3CCC21C
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|
| InChI |
InChI=1S/C28H40O3/c1-18(6-7-20(17-29)26(2,3)31)23-10-11-24-22-9-8-19-16-21(30)12-14-27(19,4)25(22)13-15-28(23,24)5/h6-9,16,18,20,23,25,29,31H,10-15,17H2,1-5H3/b7-6+/t18-,20-,23-,25+,27+,28-/m1/s1
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|
| InChIKey |
UYQJQSVQOFZQRY-IVTDESACSA-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: | 5.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.76 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 97.42% |
| Volume Distribution (VD): | 1.067 | Fu: | 2.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.522 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.93 |
| CYP2C9-inhibitor: | 0.167 | CYP2C9-substrate: | 0.187 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.362 |
| CYP3A4-inhibitor: | 0.892 | CYP3A4-substrate: | 0.883 |
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ADMET: Excretion
| Clearance (CL): | 5.62 | Half-life (T1/2): | 0.145 |
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ADMET: Toxicity
| hERG Blockers: | 0.163 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.17 | Maximum Recommended Daily Dose: | 0.892 |
| Skin Sensitization: | 0.27 | Carcinogencity: | 0.76 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.866 |
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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 | ||
| ENC003739 |  |
0.835 | D0F1UL |  |
0.330 | ||
| ENC003880 |  |
0.758 | D0G8BV |  |
0.330 | ||
| ENC001861 |  |
0.737 | D0N1TP |  |
0.315 | ||
| ENC004022 |  |
0.737 | D0IX6I |  |
0.300 | ||
| ENC004737 |  |
0.737 | D04GJN |  |
0.297 | ||
| ENC003368 |  |
0.732 | D0W5LS |  |
0.295 | ||
| ENC003667 |  |
0.701 | D0Z1XD |  |
0.292 | ||
| ENC004834 |  |
0.653 | D0KR5B |  |
0.289 | ||
| ENC004999 |  |
0.642 | D06XMU |  |
0.286 | ||
| ENC005009 |  |
0.575 | D02ZGI |  |
0.285 | ||