NPs Basic Information
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Name |
Androstan-17-one, 3-ethyl-3-hydroxy-, (5alpha)-
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| Molecular Formula | C21H34O2 | |
| IUPAC Name* |
(5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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| SMILES |
CCC1(CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C)O
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|
| InChI |
InChI=1S/C21H34O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-17,23H,4-13H2,1-3H3/t14-,15-,16-,17-,19-,20-,21?/m0/s1
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| InChIKey |
SPKGPDRGORWGNP-SISSWOJJSA-N
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| Synonyms |
3-Ethyl-3-hydroxy-5alpha-androstan-17-one; Androstan-17-one, 3-ethyl-3-hydroxy-, (5.alpha.)-; SCHEMBL22090606; 3-Ethyl-3-hydroxyandrostan-17-one #; 57344-99-7
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| CAS | NA | |
| PubChem CID | 14681481 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 318.5 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.724 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.061 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.6 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.34 | Plasma Protein Binding (PPB): | 88.18% |
| Volume Distribution (VD): | 1.123 | Fu: | 3.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.625 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.855 |
| CYP2C9-inhibitor: | 0.12 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.94 | CYP3A4-substrate: | 0.718 |
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ADMET: Excretion
| Clearance (CL): | 21.801 | Half-life (T1/2): | 0.389 |
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ADMET: Toxicity
| hERG Blockers: | 0.497 | Human Hepatotoxicity (H-HT): | 0.491 |
| Drug-inuced Liver Injury (DILI): | 0.248 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.449 | Maximum Recommended Daily Dose: | 0.912 |
| Skin Sensitization: | 0.919 | Carcinogencity: | 0.734 |
| Eye Corrosion: | 0.433 | Eye Irritation: | 0.471 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC003083 |  |
0.432 | D04DJN |  |
0.500 | ||
| ENC001029 |  |
0.426 | D0U3GL |  |
0.488 | ||
| ENC001197 |  |
0.407 | D0K0EK |  |
0.482 | ||
| ENC005141 |  |
0.379 | D0Q6NZ |  |
0.461 | ||
| ENC005144 |  |
0.379 | D06XMU |  |
0.447 | ||
| ENC003458 |  |
0.374 | D00VZZ |  |
0.438 | ||
| ENC005239 |  |
0.374 | D0Z1XD |  |
0.437 | ||
| ENC002882 |  |
0.374 | D07BSQ |  |
0.422 | ||
| ENC001764 |  |
0.374 | D08QKJ |  |
0.419 | ||
| ENC005068 |  |
0.363 | D09NNA |  |
0.417 | ||