NPs Basic Information
|
Name |
phomopsolide F
|
| Molecular Formula | C15H20O7 | |
| IUPAC Name* |
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl]2-methylbut-2-enoate
|
|
| SMILES |
CC=C(C)C(=O)OC1C=CC(=O)OC1C(O)CC(=O)C(C)O
|
|
| InChI |
InChI=1S/C15H20O7/c1-4-8(2)15(20)21-12-5-6-13(19)22-14(12)11(18)7-10(17)9(3)16/h4-6,9,11-12,14,16,18H,7H2,1-3H3/b8-4+/t9?,11?,12-,14-/m0/s1
|
|
| InChIKey |
QRHAQGAVPSPPFJ-NLZTZLIZSA-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: | 312.32 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.648 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.246 |
| Human Intestinal Absorption (HIA): | 0.83 | 20% Bioavailability (F20%): | 0.869 |
| 30% Bioavailability (F30%): | 0.834 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.876 | Plasma Protein Binding (PPB): | 35.62% |
| Volume Distribution (VD): | 0.256 | Fu: | 50.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.141 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.208 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 3.85 | Half-life (T1/2): | 0.929 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.16 |
| Drug-inuced Liver Injury (DILI): | 0.137 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.578 |
| Skin Sensitization: | 0.195 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.123 |
| 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 | ||
| ENC005692 |  |
0.776 | D0E9KA |  |
0.250 | ||
| ENC001864 |  |
0.606 | D00NPP |  |
0.242 | ||
| ENC001863 |  |
0.583 | D02RQU |  |
0.241 | ||
| ENC003191 |  |
0.462 | D0OL7F |  |
0.208 | ||
| ENC002128 |  |
0.392 | D0ZI4H |  |
0.202 | ||
| ENC003321 |  |
0.341 | D06WTZ |  |
0.200 | ||
| ENC003192 |  |
0.341 | D09SIK |  |
0.196 | ||
| ENC005531 |  |
0.307 | D0HD9K |  |
0.194 | ||
| ENC002163 |  |
0.291 | D09WYX |  |
0.187 | ||
| ENC003827 |  |
0.284 | D0T6WT |  |
0.186 | ||