NPs Basic Information
|
Name |
diaporpenoid A
|
| Molecular Formula | C20H32O6 | |
| IUPAC Name* |
3,11-dihydroxy-3,4,5,11,12,15-hexamethyl-7,13-dioxatricyclo[12.3.0.06,10]heptadecane-8,14-dione
|
|
| SMILES |
CC1C(=O)OC2CC(C)(O)C(C)C3C(CC(C)(O)C(C)C21)OC(=O)C3C
|
|
| InChI |
InChI=1S/C20H32O6/c1-9-15-11(3)19(5,23)8-14-16(10(2)18(22)26-14)12(4)20(6,24)7-13(15)25-17(9)21/h9-16,23-24H,7-8H2,1-6H3/t9-,10-,11+,12+,13-,14-,15+,16+,19+,20+/m1/s1
|
|
| InChIKey |
WCWCYXICKDRKOO-MALZVUPNSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 368.47 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.638 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.899 | MDCK Permeability: | 0.00008450 |
| Pgp-inhibitor: | 0.95 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.766 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.926 | Plasma Protein Binding (PPB): | 45.29% |
| Volume Distribution (VD): | 0.963 | Fu: | 46.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.153 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.888 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.074 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.246 | CYP3A4-substrate: | 0.61 |
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ADMET: Excretion
| Clearance (CL): | 15.091 | Half-life (T1/2): | 0.098 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.69 |
| Drug-inuced Liver Injury (DILI): | 0.683 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.346 | Maximum Recommended Daily Dose: | 0.215 |
| Skin Sensitization: | 0.027 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC003753 |  |
0.329 | D0G6AB |  |
0.287 | ||
| ENC002263 |  |
0.323 | D02YIZ |  |
0.280 | ||
| ENC002054 |  |
0.321 | D04JMQ |  |
0.269 | ||
| ENC003670 |  |
0.299 | D0Z1ZM |  |
0.259 | ||
| ENC003185 |  |
0.278 | D0KR9U |  |
0.252 | ||
| ENC003209 |  |
0.276 | D03HJK |  |
0.244 | ||
| ENC005745 |  |
0.270 | D0S3WH |  |
0.240 | ||
| ENC004852 |  |
0.265 | D0K7LU |  |
0.232 | ||
| ENC004702 |  |
0.259 | D0E4SI |  |
0.232 | ||
| ENC004533 |  |
0.258 | D0W2EK |  |
0.227 | ||