NPs Basic Information
|
Name |
Phomopsone B
|
| Molecular Formula | C18H18O6 | |
| IUPAC Name* |
[(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate
|
|
| SMILES |
CC[C@H](C)C(=O)OC1=C2C3=COC(=CC3=CC(=O)[C@]2(OC1=O)C)C
|
|
| InChI |
InChI=1S/C18H18O6/c1-5-9(2)16(20)23-15-14-12-8-22-10(3)6-11(12)7-13(19)18(14,4)24-17(15)21/h6-9H,5H2,1-4H3/t9-,18+/m0/s1
|
|
| InChIKey |
VEDXSLVIUMQYTL-NIVTXAMTSA-N
|
|
| Synonyms |
Phomopsone B
|
|
| CAS | NA | |
| PubChem CID | 156582437 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 330.3 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.739 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.778 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.911 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.913 | Plasma Protein Binding (PPB): | 75.96% |
| Volume Distribution (VD): | 1.61 | Fu: | 22.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.982 | CYP1A2-substrate: | 0.574 |
| CYP2C19-inhibitor: | 0.898 | CYP2C19-substrate: | 0.566 |
| CYP2C9-inhibitor: | 0.754 | CYP2C9-substrate: | 0.027 |
| CYP2D6-inhibitor: | 0.176 | CYP2D6-substrate: | 0.027 |
| CYP3A4-inhibitor: | 0.835 | CYP3A4-substrate: | 0.587 |
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ADMET: Excretion
| Clearance (CL): | 4.683 | Half-life (T1/2): | 0.662 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.936 |
| Drug-inuced Liver Injury (DILI): | 0.475 | AMES Toxicity: | 0.963 |
| Rat Oral Acute Toxicity: | 0.893 | Maximum Recommended Daily Dose: | 0.873 |
| Skin Sensitization: | 0.966 | Carcinogencity: | 0.855 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.074 |
| Respiratory Toxicity: | 0.824 |
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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 | ||
| ENC005364 |  |
0.764 | D0O6KE |  |
0.248 | ||
| ENC002774 |  |
0.512 | D0WY9N |  |
0.224 | ||
| ENC002773 |  |
0.458 | D06WTZ |  |
0.208 | ||
| ENC003987 |  |
0.438 | D0C1SF |  |
0.204 | ||
| ENC004373 |  |
0.414 | D0WN0U |  |
0.200 | ||
| ENC004375 |  |
0.402 | D06XZW |  |
0.198 | ||
| ENC001880 |  |
0.384 | D0Z7KE |  |
0.198 | ||
| ENC002525 |  |
0.375 | D07ESC |  |
0.197 | ||
| ENC002010 |  |
0.375 | D0S5CU |  |
0.197 | ||
| ENC001874 |  |
0.368 | D0A4JK |  |
0.195 | ||