NPs Basic Information
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Name |
(22E)-3β-hydroxy-26,27-bisnorcholesta-5,22-dien-24-one
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| Molecular Formula | C25H38O2 | |
| IUPAC Name* |
5-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-3-en-2-one
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| SMILES |
CC(=O)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
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| InChI |
InChI=1S/C25H38O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h5-7,16,19-23,27H,8-15H2,1-4H3/b6-5+/t16-,19+,20-,21-,22+,23+,24+,25-/m1/s1
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| InChIKey |
HGUZQVROTZPVIT-JJGSECEISA-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: | 370.58 | ALogp: | 5.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.5 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.697 | MDCK Permeability: | 0.00002710 |
| Pgp-inhibitor: | 0.398 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.65 | Plasma Protein Binding (PPB): | 98.80% |
| Volume Distribution (VD): | 1.219 | Fu: | 2.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.624 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.94 |
| CYP2C9-inhibitor: | 0.201 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.631 |
| CYP3A4-inhibitor: | 0.418 | CYP3A4-substrate: | 0.782 |
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ADMET: Excretion
| Clearance (CL): | 17.318 | Half-life (T1/2): | 0.085 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.331 |
| Drug-inuced Liver Injury (DILI): | 0.141 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.933 |
| Skin Sensitization: | 0.533 | Carcinogencity: | 0.786 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC004758 |  |
0.742 | D0B4RU |  |
0.716 | ||
| ENC001558 |  |
0.742 | D0Y7LD |  |
0.612 | ||
| ENC001545 |  |
0.717 | D0K0EK |  |
0.558 | ||
| ENC000125 |  |
0.645 | D07BSQ |  |
0.448 | ||
| ENC000961 |  |
0.632 | D06XMU |  |
0.441 | ||
| ENC001846 |  |
0.627 | D00VZZ |  |
0.433 | ||
| ENC003369 |  |
0.627 | D02STN |  |
0.429 | ||
| ENC001008 |  |
0.612 | D03ZTE |  |
0.407 | ||
| ENC001107 |  |
0.612 | D0G3SH |  |
0.407 | ||
| ENC001475 |  |
0.563 | D02CJX |  |
0.402 | ||