NPs Basic Information
|
Name |
3β-hydroxy-sterol
|
| Molecular Formula | C28H50O | |
| IUPAC Name* |
6-(5,6-dimethylhept-3-en-2-yl)-1,5-dimethyltricyclo[11.4.0.05,9]heptadecan-15-ol
|
|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2CCCC3CC(O)CCC3(C)CCCC21C
|
|
| InChI |
InChI=1S/C28H50O/c1-20(2)21(3)11-12-22(4)26-14-13-23-9-7-10-24-19-25(29)15-18-27(24,5)16-8-17-28(23,26)6/h11-12,20-26,29H,7-10,13-19H2,1-6H3/b12-11+/t21-,22+,23?,24?,25-,26?,27-,28-/m0/s1
|
|
| InChIKey |
BVGNXQCZHIJBSG-RMQCZREVSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 402.71 | ALogp: | 8.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.451 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.709 | MDCK Permeability: | 0.00000698 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.787 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.548 | Plasma Protein Binding (PPB): | 99.04% |
| Volume Distribution (VD): | 1.804 | Fu: | 1.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.615 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.954 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.219 |
| CYP2D6-inhibitor: | 0.039 | CYP2D6-substrate: | 0.574 |
| CYP3A4-inhibitor: | 0.465 | CYP3A4-substrate: | 0.769 |
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ADMET: Excretion
| Clearance (CL): | 15.016 | Half-life (T1/2): | 0.02 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.118 |
| Skin Sensitization: | 0.285 | Carcinogencity: | 0.013 |
| Eye Corrosion: | 0.039 | Eye Irritation: | 0.243 |
| Respiratory Toxicity: | 0.057 |
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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 | ||
| ENC004735 |  |
0.584 | D0G8OC |  |
0.495 | ||
| ENC004739 |  |
0.538 | D06JPB |  |
0.455 | ||
| ENC004758 |  |
0.524 | D0G5CF |  |
0.446 | ||
| ENC001558 |  |
0.524 | D0N1TP |  |
0.361 | ||
| ENC005707 |  |
0.509 | D0Y7LD |  |
0.347 | ||
| ENC001092 |  |
0.509 | D01QUS |  |
0.347 | ||
| ENC004738 |  |
0.509 | D00VZZ |  |
0.346 | ||
| ENC006034 |  |
0.495 | D03ZTE |  |
0.319 | ||
| ENC003121 |  |
0.495 | D0G3SH |  |
0.319 | ||
| ENC001984 |  |
0.491 | D08SVH |  |
0.306 | ||