NPs Basic Information
|
Name |
stigmast-4-ene-3-one
|
| Molecular Formula | C29H48O | |
| IUPAC Name* |
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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|
| SMILES |
CCC(CCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C
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|
| InChI |
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21+,24?,25?,26?,27?,28+,29-/m1/s1
|
|
| InChIKey |
RUVUHIUYGJBLGI-LSILPPPISA-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: | 412.7 | ALogp: | 8.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.403 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.838 | MDCK Permeability: | 0.00000696 |
| Pgp-inhibitor: | 0.546 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.353 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 98.05% |
| Volume Distribution (VD): | 1.846 | Fu: | 1.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.492 |
| CYP2C19-inhibitor: | 0.101 | CYP2C19-substrate: | 0.957 |
| CYP2C9-inhibitor: | 0.112 | CYP2C9-substrate: | 0.482 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.401 |
| CYP3A4-inhibitor: | 0.248 | CYP3A4-substrate: | 0.809 |
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ADMET: Excretion
| Clearance (CL): | 15.901 | Half-life (T1/2): | 0.036 |
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ADMET: Toxicity
| hERG Blockers: | 0.089 | Human Hepatotoxicity (H-HT): | 0.277 |
| Drug-inuced Liver Injury (DILI): | 0.807 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.61 |
| Skin Sensitization: | 0.114 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC002882 |  |
1.000 | D0Y7LD |  |
0.694 | ||
| ENC001764 |  |
1.000 | D06XMU |  |
0.596 | ||
| ENC003458 |  |
0.729 | D07BSQ |  |
0.581 | ||
| ENC001008 |  |
0.694 | D02CJX |  |
0.534 | ||
| ENC001107 |  |
0.694 | D0W5LS |  |
0.528 | ||
| ENC001647 |  |
0.657 | D0Z1XD |  |
0.500 | ||
| ENC003337 |  |
0.647 | D02AXG |  |
0.487 | ||
| ENC001170 |  |
0.640 | D00AEQ |  |
0.457 | ||
| ENC000961 |  |
0.583 | D0G8BV |  |
0.455 | ||
| ENC000125 |  |
0.548 | D08TEJ |  |
0.455 | ||