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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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.65 | Plasma Protein Binding (PPB): | 98.80% |
Volume Distribution (VD): | 1.219 | Fu: | 2.03% |
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 |
Clearance (CL): | 17.318 | Half-life (T1/2): | 0.085 |
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 |
Similar NPs | Similar Drugs | ||||||
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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 |