NPs Basic Information
|
Name |
3β-hydroxy-(22E,24R)-ergosta-5,8,22-trien-7-one
|
| Molecular Formula | C28H42O2 | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
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|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1=CC3=O
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|
| InChI |
InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,27-,28+/m0/s1
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|
| InChIKey |
UOHNARRKDSHFLD-ZYOSRWINSA-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: | 410.64 | ALogp: | 6.7 |
| 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: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.7 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.964 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.203 | Plasma Protein Binding (PPB): | 99.43% |
| Volume Distribution (VD): | 1.072 | Fu: | 2.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.639 |
| CYP2C19-inhibitor: | 0.172 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.381 | CYP2C9-substrate: | 0.107 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.064 |
| CYP3A4-inhibitor: | 0.875 | CYP3A4-substrate: | 0.916 |
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ADMET: Excretion
| Clearance (CL): | 10.973 | Half-life (T1/2): | 0.033 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.094 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.368 | Maximum Recommended Daily Dose: | 0.125 |
| Skin Sensitization: | 0.022 | Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC005012 |  |
0.627 | D06JPB |  |
0.528 | ||
| ENC004738 |  |
0.620 | D0G8OC |  |
0.528 | ||
| ENC005707 |  |
0.620 | D0G5CF |  |
0.491 | ||
| ENC001092 |  |
0.620 | D0N1TP |  |
0.378 | ||
| ENC002665 |  |
0.588 | D0Y7LD |  |
0.375 | ||
| ENC002206 |  |
0.575 | D0K5WS |  |
0.356 | ||
| ENC005610 |  |
0.570 | D01QUS |  |
0.352 | ||
| ENC003053 |  |
0.570 | D08SVH |  |
0.344 | ||
| ENC006035 |  |
0.570 | D0K0EK |  |
0.330 | ||
| ENC004864 |  |
0.570 | D02ZGI |  |
0.323 | ||