NPs Basic Information
|
Name |
5α,8α-epidioxyergosta-6,9(11),22-trien-3-ol
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| Molecular Formula | C28H42O3 | |
| IUPAC Name* |
5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
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| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C34C=CC5(CC(O)CCC5(C)C3=CCC12C)OO4
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|
| InChI |
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23?,25+,26+,27+,28-/m0/s1
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|
| InChIKey |
FWPYIYVSYQRISA-NMNNFQJHSA-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: | 426.64 | ALogp: | 6.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 6 |
| Heavy Atoms: | 31 | QED Weighted: | 0.419 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.618 | MDCK Permeability: | 0.00002740 |
| Pgp-inhibitor: | 0.555 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.043 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.602 | Plasma Protein Binding (PPB): | 98.47% |
| Volume Distribution (VD): | 1.805 | Fu: | 1.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.962 |
| CYP2C9-inhibitor: | 0.309 | CYP2C9-substrate: | 0.057 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.184 |
| CYP3A4-inhibitor: | 0.934 | CYP3A4-substrate: | 0.934 |
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ADMET: Excretion
| Clearance (CL): | 12.329 | Half-life (T1/2): | 0.019 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.015 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.531 | Maximum Recommended Daily Dose: | 0.521 |
| Skin Sensitization: | 0.012 | Carcinogencity: | 0.384 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.974 |
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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 |  |
0.407 | ||||
|
D06JPB |  |
0.395 | ||||
|
D0G5CF |  |
0.377 | ||||
|
D0Y7LD |  |
0.310 | ||||
|
D0N1TP |  |
0.292 | ||||
|
D01QUS |  |
0.261 | ||||
|
D08SVH |  |
0.254 | ||||
|
D0K5WS |  |
0.252 | ||||
|
D0B4RU |  |
0.230 | ||||
|
D02ZGI |  |
0.226 | ||||