NPs Basic Information
|
Name |
ergosta-7,22-dien-3β,5α,6β-triol
|
| Molecular Formula | C28H46O3 | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-1,13-dimethyl-2,3,4,6,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6-triol
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|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=CC(O)C4(O)CC(O)CC(C)C4C3CCC21C
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|
| InChI |
InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)23-9-10-24-22-14-25(30)28(31)15-20(29)13-19(5)26(28)21(22)11-12-27(23,24)6/h7-8,14,16-21,23-26,29-31H,9-13,15H2,1-6H3/b8-7+/t17-,18+,19+,20-,21?,23?,24?,25+,26?,27+,28-/m0/s1
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|
| InChIKey |
NHDRIOZBLZEFRX-WUSPCCBHSA-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: | 430.67 | ALogp: | 5.4 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.509 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.759 | MDCK Permeability: | 0.00002810 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.034 |
| Human Intestinal Absorption (HIA): | 0.122 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.316 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.946 | Plasma Protein Binding (PPB): | 98.00% |
| Volume Distribution (VD): | 1.305 | Fu: | 2.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.467 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.912 |
| CYP2C9-inhibitor: | 0.088 | CYP2C9-substrate: | 0.126 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.471 | CYP3A4-substrate: | 0.745 |
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ADMET: Excretion
| Clearance (CL): | 16.98 | Half-life (T1/2): | 0.015 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.67 | Maximum Recommended Daily Dose: | 0.126 |
| Skin Sensitization: | 0.008 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.495 |
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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 | ||
| ENC001984 |  |
0.647 | D0G8OC |  |
0.477 | ||
| ENC004804 |  |
0.647 | D0G5CF |  |
0.469 | ||
| ENC005438 |  |
0.647 | D06JPB |  |
0.439 | ||
| ENC004757 |  |
0.647 | D0N1TP |  |
0.383 | ||
| ENC004735 |  |
0.562 | D01QUS |  |
0.358 | ||
| ENC006034 |  |
0.561 | D08SVH |  |
0.339 | ||
| ENC003121 |  |
0.561 | D0Y7LD |  |
0.315 | ||
| ENC005016 |  |
0.555 | D03ZTE |  |
0.288 | ||
| ENC001092 |  |
0.533 | D0G3SH |  |
0.288 | ||
| ENC005707 |  |
0.533 | D0M4WA |  |
0.287 | ||