NPs Basic Information
|
Name |
ergosta-7,9(14),22-triene-3β-ol
|
| Molecular Formula | C28H44O | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3=CCC21C
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|
| InChI |
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,21?,22-,24?,25?,27-,28+/m0/s1
|
|
| InChIKey |
XSMGJKKUFBTARU-NSIFLMSUSA-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: | 396.66 | ALogp: | 7.3 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.694 | MDCK Permeability: | 0.00000679 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.545 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.354 | Plasma Protein Binding (PPB): | 99.14% |
| Volume Distribution (VD): | 1.886 | Fu: | 1.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.557 |
| CYP2C19-inhibitor: | 0.081 | CYP2C19-substrate: | 0.947 |
| CYP2C9-inhibitor: | 0.15 | CYP2C9-substrate: | 0.102 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.518 |
| CYP3A4-inhibitor: | 0.564 | CYP3A4-substrate: | 0.883 |
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ADMET: Excretion
| Clearance (CL): | 17.255 | Half-life (T1/2): | 0.02 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.006 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.722 |
| Skin Sensitization: | 0.525 | Carcinogencity: | 0.061 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.74 |
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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 |  |
0.649 | D0G8OC |  |
0.495 | ||
| ENC004738 |  |
0.600 | D0G5CF |  |
0.473 | ||
| ENC001092 |  |
0.600 | D06JPB |  |
0.468 | ||
| ENC005707 |  |
0.600 | D0Y7LD |  |
0.381 | ||
| ENC004758 |  |
0.569 | D0N1TP |  |
0.373 | ||
| ENC001558 |  |
0.569 | D01QUS |  |
0.336 | ||
| ENC005258 |  |
0.538 | D08SVH |  |
0.328 | ||
| ENC004865 |  |
0.538 | D0K5WS |  |
0.306 | ||
| ENC006033 |  |
0.528 | D0K0EK |  |
0.299 | ||
| ENC002665 |  |
0.524 | D0B4RU |  |
0.297 | ||