NPs Basic Information
|
Name |
11-dehydroxy epoxyphomalin A
|
| Molecular Formula | C22H32O4 | |
| IUPAC Name* |
6-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
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|
| SMILES |
CC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C(=O)C(CO)=CC2O
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|
| InChI |
InChI=1S/C22H32O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-17,19,23-24H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,19+,21+,22-/m0/s1
|
|
| InChIKey |
CVIHRYGKKDVPRR-FZQGVADYSA-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: | 360.49 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.59 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.741 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.072 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.736 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 86.43% |
| Volume Distribution (VD): | 1.718 | Fu: | 15.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.567 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.907 |
| CYP2C9-inhibitor: | 0.214 | CYP2C9-substrate: | 0.217 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.661 |
| CYP3A4-inhibitor: | 0.179 | CYP3A4-substrate: | 0.363 |
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ADMET: Excretion
| Clearance (CL): | 15.059 | Half-life (T1/2): | 0.241 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.193 |
| Drug-inuced Liver Injury (DILI): | 0.535 | AMES Toxicity: | 0.4 |
| Rat Oral Acute Toxicity: | 0.906 | Maximum Recommended Daily Dose: | 0.179 |
| Skin Sensitization: | 0.134 | Carcinogencity: | 0.211 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.227 |
| Respiratory Toxicity: | 0.943 |
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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 | ||
| ENC003421 |  |
0.674 | D0S0NK |  |
0.299 | ||
| ENC003420 |  |
0.606 | D04VIS |  |
0.287 | ||
| ENC003803 |  |
0.562 | D02JNM |  |
0.254 | ||
| ENC005922 |  |
0.434 | D04GJN |  |
0.252 | ||
| ENC001075 |  |
0.405 | D0Y2YP |  |
0.250 | ||
| ENC003214 |  |
0.396 | D0E9KA |  |
0.244 | ||
| ENC002921 |  |
0.381 | D0CZ1Q |  |
0.241 | ||
| ENC003350 |  |
0.375 | D08PIQ |  |
0.241 | ||
| ENC000704 |  |
0.360 | D0K0EK |  |
0.238 | ||
| ENC000956 |  |
0.357 | D0L2LS |  |
0.236 | ||