NPs Basic Information
|
Name |
steroids ergosterol
|
| Molecular Formula | C29H46 | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
|
|
| SMILES |
CC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1
|
|
| InChI |
InChI=1S/C29H46/c1-19(2)21(4)8-9-22(5)25-12-13-26-24-11-10-23-18-20(3)14-16-28(23,6)27(24)15-17-29(25,26)7/h8-11,19-22,25-27H,12-18H2,1-7H3/b9-8+/t20-,21?,22+,25+,26?,27?,28-,29+/m0/s1
|
|
| InChIKey |
RWSNIMCJNVEZHV-WPWBJWPESA-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: | 394.69 | ALogp: | 8.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.382 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.871 | MDCK Permeability: | 0.00000453 |
| Pgp-inhibitor: | 0.984 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.671 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.197 | Plasma Protein Binding (PPB): | 100.80% |
| Volume Distribution (VD): | 3.482 | Fu: | 1.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.475 |
| CYP2C19-inhibitor: | 0.135 | CYP2C19-substrate: | 0.979 |
| CYP2C9-inhibitor: | 0.096 | CYP2C9-substrate: | 0.117 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.244 |
| CYP3A4-inhibitor: | 0.232 | CYP3A4-substrate: | 0.911 |
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ADMET: Excretion
| Clearance (CL): | 13.187 | Half-life (T1/2): | 0.013 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.448 | Maximum Recommended Daily Dose: | 0.589 |
| Skin Sensitization: | 0.099 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.773 |
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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 | ||
| ENC005707 |  |
0.860 | D0G8OC |  |
0.509 | ||
| ENC001092 |  |
0.860 | D06JPB |  |
0.455 | ||
| ENC004738 |  |
0.860 | D0G5CF |  |
0.446 | ||
| ENC005238 |  |
0.734 | D0Y7LD |  |
0.370 | ||
| ENC005270 |  |
0.688 | D0N1TP |  |
0.350 | ||
| ENC002665 |  |
0.667 | D01QUS |  |
0.325 | ||
| ENC002892 |  |
0.660 | D08SVH |  |
0.306 | ||
| ENC004803 |  |
0.638 | D0K5WS |  |
0.295 | ||
| ENC004735 |  |
0.600 | D0B4RU |  |
0.286 | ||
| ENC004906 |  |
0.587 | D06XMU |  |
0.275 | ||