NPs Basic Information
|
Name |
Phomopsinone A
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
(7S)-4-methoxy-7-propyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
|
|
| SMILES |
CCC[C@H]1CC2=C(CO1)C(=CC(=O)O2)OC
|
|
| InChI |
InChI=1S/C12H16O4/c1-3-4-8-5-11-9(7-15-8)10(14-2)6-12(13)16-11/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
|
|
| InChIKey |
MTOZXGOYXQPCBP-QMMMGPOBSA-N
|
|
| Synonyms |
Phomopsinone A; CHEMBL3919307
|
|
| CAS | NA | |
| PubChem CID | 101578423 | |
| ChEMBL ID | CHEMBL3919307 |
*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: | 224.25 | ALogp: | 1.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.159 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.308 | Plasma Protein Binding (PPB): | 60.93% |
| Volume Distribution (VD): | 0.825 | Fu: | 38.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.659 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.183 | CYP2C19-substrate: | 0.807 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.488 |
| CYP2D6-inhibitor: | 0.058 | CYP2D6-substrate: | 0.786 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.189 |
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ADMET: Excretion
| Clearance (CL): | 11.242 | Half-life (T1/2): | 0.765 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.903 |
| Drug-inuced Liver Injury (DILI): | 0.768 | AMES Toxicity: | 0.55 |
| Rat Oral Acute Toxicity: | 0.348 | Maximum Recommended Daily Dose: | 0.609 |
| Skin Sensitization: | 0.308 | Carcinogencity: | 0.908 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.176 |
| Respiratory Toxicity: | 0.918 |
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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 | ||
| ENC003018 |  |
0.704 | D09PJX |  |
0.225 | ||
| ENC002866 |  |
0.704 | D0S5CH |  |
0.216 | ||
| ENC003262 |  |
0.407 | D03ELL |  |
0.215 | ||
| ENC005954 |  |
0.393 | D0CT4D |  |
0.214 | ||
| ENC005634 |  |
0.375 | D03QGM |  |
0.213 | ||
| ENC003474 |  |
0.375 | D0X5KF |  |
0.213 | ||
| ENC001982 |  |
0.371 | D08SKH |  |
0.213 | ||
| ENC001413 |  |
0.367 | D0F7CS |  |
0.210 | ||
| ENC005632 |  |
0.364 | D03SKD |  |
0.209 | ||
| ENC003466 |  |
0.358 | D0C1SF |  |
0.209 | ||