NPs Basic Information
|
Name |
dehyroergosterol peroxide
|
| Molecular Formula | C29H44O2 | |
| IUPAC Name* |
5-(5,6-dimethylhept-3-en-2-yl)-6,10,13-trimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-diene
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| SMILES |
CC1CCC2(C)C3=CCC4(C)C(C(C)C=CC(C)C(C)C)CCC4C34C=CC2(C1)OO4
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| InChI |
InChI=1S/C29H44O2/c1-19(2)21(4)8-9-22(5)23-10-11-24-26(23,6)14-13-25-27(7)15-12-20(3)18-28(27)16-17-29(24,25)31-30-28/h8-9,13,16-17,19-24H,10-12,14-15,18H2,1-7H3/b9-8+/t20-,21-,22+,23+,24?,26+,27+,28+,29-/m0/s1
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|
| InChIKey |
YIMUVTQXULSICN-ANRZWEHQSA-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: | 424.67 | ALogp: | 7.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 6 |
| Heavy Atoms: | 31 | QED Weighted: | 0.333 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.702 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.665 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.27 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 99.50% |
| Volume Distribution (VD): | 2.276 | Fu: | 1.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.888 |
| CYP2C19-inhibitor: | 0.236 | CYP2C19-substrate: | 0.978 |
| CYP2C9-inhibitor: | 0.376 | CYP2C9-substrate: | 0.08 |
| CYP2D6-inhibitor: | 0.256 | CYP2D6-substrate: | 0.383 |
| CYP3A4-inhibitor: | 0.915 | CYP3A4-substrate: | 0.93 |
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ADMET: Excretion
| Clearance (CL): | 10.561 | Half-life (T1/2): | 0.009 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.479 | Maximum Recommended Daily Dose: | 0.469 |
| Skin Sensitization: | 0.014 | Carcinogencity: | 0.22 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.05 |
| Respiratory Toxicity: | 0.931 |
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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 | ||
| ENC004030 |  |
0.870 | D0G8OC |  |
0.383 | ||
| ENC004857 |  |
0.870 | D06JPB |  |
0.361 | ||
| ENC005014 |  |
0.870 | D0G5CF |  |
0.344 | ||
| ENC005015 |  |
0.564 | D0Y7LD |  |
0.271 | ||
| ENC004740 |  |
0.564 | D0N1TP |  |
0.263 | ||
| ENC005779 |  |
0.564 | D01QUS |  |
0.234 | ||
| ENC005013 |  |
0.564 | D08SVH |  |
0.226 | ||
| ENC001640 |  |
0.564 | D0K5WS |  |
0.224 | ||
| ENC002327 |  |
0.478 | D0FW2A |  |
0.215 | ||
| ENC005258 |  |
0.469 | D0C7JF |  |
0.203 | ||