NPs Basic Information
|
Name |
(22E, 24R)-ergosta-7,22-diene-3β,5α,6β-triol
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| Molecular Formula | C28H46O3 | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)CCC4(C)C3CCC21C
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| InChI |
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
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| InChIKey |
ARXHRTZAVQOQEU-BRVLHLJYSA-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: | 5.5 |
| 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: | 0.502 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.683 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.055 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.275 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.955 | Plasma Protein Binding (PPB): | 98.60% |
| Volume Distribution (VD): | 1.197 | Fu: | 1.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.451 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.91 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.129 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.282 |
| CYP3A4-inhibitor: | 0.532 | CYP3A4-substrate: | 0.767 |
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ADMET: Excretion
| Clearance (CL): | 17.759 | Half-life (T1/2): | 0.015 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.005 |
| Drug-inuced Liver Injury (DILI): | 0.021 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.512 | Maximum Recommended Daily Dose: | 0.217 |
| Skin Sensitization: | 0.009 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.904 |
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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 | ||
 |
D0G8OC |  |
0.491 | ||||
|
D0G5CF |  |
0.469 | ||||
|
D06JPB |  |
0.451 | ||||
|
D0N1TP |  |
0.383 | ||||
|
D01QUS |  |
0.369 | ||||
|
D0Y7LD |  |
0.369 | ||||
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D08SVH |  |
0.339 | ||||
|
D03ZTE |  |
0.309 | ||||
|
D0G3SH |  |
0.309 | ||||
|
D0M4WA |  |
0.307 | ||||