NPs Basic Information
|
Name |
23R-hydroxy-(20Z,24R)-ergosta-4,6,8(14),20(22)-tetraen-3-one
|
| Molecular Formula | C28H40O2 | |
| IUPAC Name* |
17-(4-hydroxy-5,6-dimethylhept-2-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(=CC(O)C(C)C(C)C)C1CCC2=C3C=CC4=CC(=O)CCC4(C)C3CCC21C
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|
| InChI |
InChI=1S/C28H40O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7-8,15-17,19,23,25-26,30H,9-14H2,1-6H3/b18-15-/t19-,23-,25+,26+,27+,28-/m1/s1
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|
| InChIKey |
NNZVXEVLSZEATI-XPBKFGPYSA-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: | -4.924 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.697 |
| 30% Bioavailability (F30%): | 0.4 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 96.25% |
| Volume Distribution (VD): | 2.266 | Fu: | 1.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.669 |
| CYP2C19-inhibitor: | 0.281 | CYP2C19-substrate: | 0.956 |
| CYP2C9-inhibitor: | 0.313 | CYP2C9-substrate: | 0.319 |
| CYP2D6-inhibitor: | 0.056 | CYP2D6-substrate: | 0.676 |
| CYP3A4-inhibitor: | 0.83 | CYP3A4-substrate: | 0.916 |
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ADMET: Excretion
| Clearance (CL): | 14.131 | Half-life (T1/2): | 0.065 |
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ADMET: Toxicity
| hERG Blockers: | 0.483 | Human Hepatotoxicity (H-HT): | 0.186 |
| Drug-inuced Liver Injury (DILI): | 0.106 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.21 | Maximum Recommended Daily Dose: | 0.867 |
| Skin Sensitization: | 0.426 | Carcinogencity: | 0.737 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC004022 |  |
0.670 | D0F1UL |  |
0.377 | ||
| ENC001861 |  |
0.670 | D0G8BV |  |
0.339 | ||
| ENC004737 |  |
0.670 | D04GJN |  |
0.327 | ||
| ENC004834 |  |
0.657 | D07BSQ |  |
0.315 | ||
| ENC003368 |  |
0.650 | D04ATM |  |
0.313 | ||
| ENC003880 |  |
0.640 | D0I2SD |  |
0.304 | ||
| ENC003667 |  |
0.636 | D04SFH |  |
0.304 | ||
| ENC003739 |  |
0.624 | D0Z1XD |  |
0.300 | ||
| ENC004998 |  |
0.575 | D06XMU |  |
0.294 | ||
| ENC004736 |  |
0.514 | D0X4RS |  |
0.288 | ||