NPs Basic Information
|
Name |
Phomopoxide G
|
| Molecular Formula | C18H28O5 | |
| IUPAC Name* |
1-[(1aR,2R,3R,6R,6aS)-2,6-dihydroxy-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-3-yl]decan-2-one
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| SMILES |
CCCCCCCCC(=O)C[C@@H]1C2=C(CO1)[C@H]([C@H]3[C@@H]([C@@H]2O)O3)O
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|
| InChI |
InChI=1S/C18H28O5/c1-2-3-4-5-6-7-8-11(19)9-13-14-12(10-22-13)15(20)17-18(23-17)16(14)21/h13,15-18,20-21H,2-10H2,1H3/t13-,15-,16-,17+,18-/m1/s1
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| InChIKey |
QNMWOEYGNQKVKM-FXXCCUJSSA-N
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|
| Synonyms |
Phomopoxide G
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|
| CAS | NA | |
| PubChem CID | 146684227 | |
| ChEMBL ID | NA |
*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: | 324.4 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.387 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.907 | MDCK Permeability: | 0.00002760 |
| Pgp-inhibitor: | 0.262 | Pgp-substrate: | 0.992 |
| Human Intestinal Absorption (HIA): | 0.156 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.831 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.436 | Plasma Protein Binding (PPB): | 83.61% |
| Volume Distribution (VD): | 1.955 | Fu: | 4.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.131 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.08 |
| CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.098 |
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ADMET: Excretion
| Clearance (CL): | 3.37 | Half-life (T1/2): | 0.321 |
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ADMET: Toxicity
| hERG Blockers: | 0.066 | Human Hepatotoxicity (H-HT): | 0.968 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.468 |
| Rat Oral Acute Toxicity: | 0.589 | Maximum Recommended Daily Dose: | 0.919 |
| Skin Sensitization: | 0.571 | Carcinogencity: | 0.093 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.352 |
| Respiratory Toxicity: | 0.943 |
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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 | ||
| ENC004176 |  |
0.641 | D0XN8C |  |
0.363 | ||
| ENC003233 |  |
0.570 | D03ZJE |  |
0.348 | ||
| ENC004173 |  |
0.466 | D09SRR |  |
0.346 | ||
| ENC004175 |  |
0.449 | D0I4DQ |  |
0.327 | ||
| ENC004174 |  |
0.449 | D0H2YX |  |
0.321 | ||
| ENC002066 |  |
0.402 | D09ANG |  |
0.299 | ||
| ENC000487 |  |
0.384 | D00CTS |  |
0.299 | ||
| ENC002302 |  |
0.380 | D03JSJ |  |
0.298 | ||
| ENC000088 |  |
0.380 | D0ZI4H |  |
0.286 | ||
| ENC000263 |  |
0.377 | D0E4WR |  |
0.282 | ||