NPs Basic Information
|
Name |
Stigmastan-3,5-diene
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| Molecular Formula | C29H48 | |
| IUPAC Name* |
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
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|
| SMILES |
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC=C4)C)C)C(C)C
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|
| InChI |
InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3
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|
| InChIKey |
ICCTZARHLGPHMT-UHFFFAOYSA-N
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|
| Synonyms |
Stigmastan-3,5-diene; Stigmasta-3,5-diene #; (24R)-METHYLCHOLESTA-3,5-DIENE AND (24R)-ETHYLCHOLESTA-3,5-DIENE
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|
| CAS | NA | |
| PubChem CID | 525918 | |
| 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: | 396.7 | ALogp: | 10.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.377 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.924 | MDCK Permeability: | 0.00000481 |
| Pgp-inhibitor: | 0.925 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.914 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.487 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 3.252 | Fu: | 1.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.523 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.973 |
| CYP2C9-inhibitor: | 0.106 | CYP2C9-substrate: | 0.478 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.88 |
| CYP3A4-inhibitor: | 0.344 | CYP3A4-substrate: | 0.864 |
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ADMET: Excretion
| Clearance (CL): | 13.914 | Half-life (T1/2): | 0.017 |
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ADMET: Toxicity
| hERG Blockers: | 0.978 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.103 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.049 | Maximum Recommended Daily Dose: | 0.235 |
| Skin Sensitization: | 0.975 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.726 |
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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 | ||
| ENC002290 |  |
0.723 | D0Y7LD |  |
0.708 | ||
| ENC001107 |  |
0.708 | D0B4RU |  |
0.368 | ||
| ENC001008 |  |
0.708 | D0M4WA |  |
0.358 | ||
| ENC001647 |  |
0.654 | D0G3SH |  |
0.339 | ||
| ENC002882 |  |
0.640 | D03ZTE |  |
0.339 | ||
| ENC005239 |  |
0.640 | D0F1UL |  |
0.330 | ||
| ENC001764 |  |
0.640 | D0K0EK |  |
0.321 | ||
| ENC000961 |  |
0.594 | D06XMU |  |
0.321 | ||
| ENC003337 |  |
0.581 | D07BSQ |  |
0.318 | ||
| ENC000125 |  |
0.559 | D08SVH |  |
0.315 | ||