NPs Basic Information
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Name |
(3β,5α,6α,22E)-3-hydroxy-5,6-epoxy-ergosta-8(14),22-dien-7-one
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| Molecular Formula | C28H44O2 | |
| IUPAC Name* |
15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
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| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=CC4OC45CC(O)CCC5(C)C3CCC21C
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| InChI |
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24?,25-,26+,27+,28-/m0/s1
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| InChIKey |
KVMYKLHJBYIOKD-VUAIQPDXSA-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: | 412.66 | ALogp: | 6.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 32.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.422 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.678 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.438 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.715 | Plasma Protein Binding (PPB): | 98.70% |
| Volume Distribution (VD): | 1.468 | Fu: | 1.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.57 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.956 |
| CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.063 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.563 |
| CYP3A4-inhibitor: | 0.563 | CYP3A4-substrate: | 0.868 |
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ADMET: Excretion
| Clearance (CL): | 19.635 | Half-life (T1/2): | 0.01 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.054 |
| Rat Oral Acute Toxicity: | 0.661 | Maximum Recommended Daily Dose: | 0.371 |
| Skin Sensitization: | 0.013 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.876 |
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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 |  |
0.495 | ||||
|
D06JPB |  |
0.455 | ||||
|
D0G5CF |  |
0.447 | ||||
|
D0Y7LD |  |
0.372 | ||||
|
D0N1TP |  |
0.352 | ||||
|
D01QUS |  |
0.339 | ||||
|
D08SVH |  |
0.310 | ||||
|
D0K5WS |  |
0.298 | ||||
|
D03XOC |  |
0.293 | ||||
|
D0B4RU |  |
0.289 | ||||