NPs Basic Information
|
Name |
phomopsolide A
|
| Molecular Formula | C15H18O6 | |
| IUPAC Name* |
[(2S,3S)-2-[(Z)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
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| SMILES |
C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C\C(=O)C(C)O
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| InChI |
InChI=1S/C15H18O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10,12-13,16H,1-3H3/b6-5-,9-4+/t10?,12-,13-/m0/s1
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| InChIKey |
LJWPJGJLPBFTPH-UZXIAGNXSA-N
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| Synonyms |
phomopsolide A; 97529-83-4; [(2S,3S)-2-[(Z)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate; CHEMBL508075
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|
| CAS | 97529-83-4 | |
| PubChem CID | 6442340 | |
| ChEMBL ID | CHEMBL508075 |
*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: | 294.3 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.671 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.165 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.385 | Plasma Protein Binding (PPB): | 85.27% |
| Volume Distribution (VD): | 0.306 | Fu: | 20.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.43 | CYP1A2-substrate: | 0.751 |
| CYP2C19-inhibitor: | 0.435 | CYP2C19-substrate: | 0.089 |
| CYP2C9-inhibitor: | 0.351 | CYP2C9-substrate: | 0.713 |
| CYP2D6-inhibitor: | 0.127 | CYP2D6-substrate: | 0.434 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 7.065 | Half-life (T1/2): | 0.919 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.346 |
| Drug-inuced Liver Injury (DILI): | 0.575 | AMES Toxicity: | 0.122 |
| Rat Oral Acute Toxicity: | 0.071 | Maximum Recommended Daily Dose: | 0.156 |
| Skin Sensitization: | 0.415 | Carcinogencity: | 0.53 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.072 |
| Respiratory Toxicity: | 0.107 |
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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 | ||
| ENC001863 |  |
0.697 | D0E9KA |  |
0.232 | ||
| ENC005693 |  |
0.606 | D0OL7F |  |
0.200 | ||
| ENC005692 |  |
0.581 | D0ZI4H |  |
0.195 | ||
| ENC003191 |  |
0.455 | D06WTZ |  |
0.193 | ||
| ENC002128 |  |
0.346 | D02RQU |  |
0.191 | ||
| ENC005124 |  |
0.344 | D0T6WT |  |
0.189 | ||
| ENC001883 |  |
0.344 | D09SIK |  |
0.189 | ||
| ENC003396 |  |
0.333 | D00NPP |  |
0.184 | ||
| ENC003321 |  |
0.333 | D09WYX |  |
0.180 | ||
| ENC003192 |  |
0.333 | D0WV4M |  |
0.176 | ||