NPs Basic Information
|
Name |
phomopsolide G
|
| Molecular Formula | C16H22O7 | |
| IUPAC Name* |
[2-(4-hydroxy-1-methoxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl]2-methylbut-2-enoate
|
|
| SMILES |
CC=C(C)C(=O)OC1C=CC(=O)OC1C(CC(=O)C(C)O)OC
|
|
| InChI |
InChI=1S/C16H22O7/c1-5-9(2)16(20)22-12-6-7-14(19)23-15(12)13(21-4)8-11(18)10(3)17/h5-7,10,12-13,15,17H,8H2,1-4H3/b9-5+
|
|
| InChIKey |
CYPJJVRWRUNNJZ-WEVVVXLNSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 326.35 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.552 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.587 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0.556 | Pgp-substrate: | 0.045 |
| Human Intestinal Absorption (HIA): | 0.635 | 20% Bioavailability (F20%): | 0.936 |
| 30% Bioavailability (F30%): | 0.963 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.842 | Plasma Protein Binding (PPB): | 34.58% |
| Volume Distribution (VD): | 0.265 | Fu: | 55.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.095 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.459 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.302 |
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ADMET: Excretion
| Clearance (CL): | 5.609 | Half-life (T1/2): | 0.912 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.273 |
| Drug-inuced Liver Injury (DILI): | 0.275 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.104 | Maximum Recommended Daily Dose: | 0.415 |
| Skin Sensitization: | 0.383 | Carcinogencity: | 0.164 |
| Eye Corrosion: | 0.136 | Eye Irritation: | 0.224 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC005693 |  |
0.776 | D0E9KA |  |
0.243 | ||
| ENC001864 |  |
0.581 | D02RQU |  |
0.214 | ||
| ENC001863 |  |
0.519 | D0OL7F |  |
0.213 | ||
| ENC003191 |  |
0.410 | D00NPP |  |
0.210 | ||
| ENC002128 |  |
0.381 | D06WTZ |  |
0.205 | ||
| ENC003321 |  |
0.300 | D09SIK |  |
0.202 | ||
| ENC003192 |  |
0.300 | D0HD9K |  |
0.200 | ||
| ENC003827 |  |
0.274 | D0O5NK |  |
0.200 | ||
| ENC003826 |  |
0.274 | D0ZI4H |  |
0.197 | ||
| ENC003825 |  |
0.274 | D04CFW |  |
0.194 | ||