NPs Basic Information
|
Name |
Phomopsinone B
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
(7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
|
|
| SMILES |
C[C@H](C[C@H]1CC2=C(CO1)C(=CC(=O)O2)OC)O
|
|
| InChI |
InChI=1S/C12H16O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,7-8,13H,3-4,6H2,1-2H3/t7-,8+/m1/s1
|
|
| InChIKey |
LVPYBBRMUJCOKG-SFYZADRCSA-N
|
|
| Synonyms |
Phomopsinone B; CHEMBL3889733
|
|
| CAS | NA | |
| PubChem CID | 57387252 | |
| ChEMBL ID | CHEMBL3889733 |
*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: | 240.25 | ALogp: | -0.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.861 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.81 | MDCK Permeability: | 0.00006460 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.628 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.131 | Plasma Protein Binding (PPB): | 25.32% |
| Volume Distribution (VD): | 0.979 | Fu: | 60.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.3 | CYP1A2-substrate: | 0.918 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.82 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.193 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.625 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.27 |
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ADMET: Excretion
| Clearance (CL): | 9.084 | Half-life (T1/2): | 0.775 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.932 |
| Drug-inuced Liver Injury (DILI): | 0.78 | AMES Toxicity: | 0.551 |
| Rat Oral Acute Toxicity: | 0.309 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.301 | Carcinogencity: | 0.932 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.099 |
| Respiratory Toxicity: | 0.887 |
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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 | ||
| ENC003165 |  |
0.704 | D09PJX |  |
0.261 | ||
| ENC003018 |  |
0.679 | D09GYT |  |
0.225 | ||
| ENC001413 |  |
0.400 | D03SKD |  |
0.217 | ||
| ENC002732 |  |
0.391 | D02XJY |  |
0.215 | ||
| ENC005637 |  |
0.388 | D07MGA |  |
0.213 | ||
| ENC001982 |  |
0.381 | D0J4IX |  |
0.211 | ||
| ENC003474 |  |
0.364 | D0S5CH |  |
0.211 | ||
| ENC005388 |  |
0.358 | D0X5KF |  |
0.209 | ||
| ENC003859 |  |
0.358 | D08SKH |  |
0.208 | ||
| ENC002512 |  |
0.358 | D03GCJ |  |
0.207 | ||