NPs Basic Information
|
Name |
1,3,5(10)-Oestratrien-17alpha-ol
|
| Molecular Formula | C18H24O | |
| IUPAC Name* |
(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
|
|
| SMILES |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC=CC=C34
|
|
| InChI |
InChI=1S/C18H24O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-17,19H,6-11H2,1H3/t14-,15-,16+,17-,18+/m1/s1
|
|
| InChIKey |
MUENRDYXOADTOC-SFFUCWETSA-N
|
|
| Synonyms |
SCHEMBL2285480; ZINC39383375; estra-1,3,5(10)-trien-17a-ol; 1,3,5(10)-Oestratrien-17.alpha.-ol
|
|
| CAS | NA | |
| PubChem CID | 13058341 | |
| 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: | 256.4 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.657 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.991 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.186 | Plasma Protein Binding (PPB): | 96.18% |
| Volume Distribution (VD): | 1.474 | Fu: | 2.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.725 | CYP1A2-substrate: | 0.733 |
| CYP2C19-inhibitor: | 0.353 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.304 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.81 |
| CYP3A4-inhibitor: | 0.086 | CYP3A4-substrate: | 0.722 |
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ADMET: Excretion
| Clearance (CL): | 13.434 | Half-life (T1/2): | 0.098 |
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ADMET: Toxicity
| hERG Blockers: | 0.859 | Human Hepatotoxicity (H-HT): | 0.238 |
| Drug-inuced Liver Injury (DILI): | 0.364 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.458 | Maximum Recommended Daily Dose: | 0.672 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.291 |
| Eye Corrosion: | 0.082 | Eye Irritation: | 0.416 |
| Respiratory Toxicity: | 0.934 |
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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 | ||
| ENC001319 |  |
0.435 | D08QMX |  |
0.723 | ||
| ENC002422 |  |
0.337 | D0T7ZQ |  |
0.644 | ||
| ENC002423 |  |
0.324 | D03DXN |  |
0.627 | ||
| ENC006142 |  |
0.309 | D03SRY |  |
0.522 | ||
| ENC005121 |  |
0.306 | D0Z1FX |  |
0.500 | ||
| ENC005120 |  |
0.306 | D07VBA |  |
0.483 | ||
| ENC000857 |  |
0.303 | D00ZFP |  |
0.474 | ||
| ENC001380 |  |
0.295 | D00YWP |  |
0.474 | ||
| ENC004793 |  |
0.290 | D06NXY |  |
0.444 | ||
| ENC004710 |  |
0.286 | D06XMU |  |
0.443 | ||