NPs Basic Information
|
Name |
Phomoxydiene B
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
(5S)-5-[(S)-hydroxy-[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methyl]oxolan-2-one
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|
| SMILES |
C[C@@H]1[C@@H]2C=CC=C[C@H]([C@@H]1[C@@H]([C@@H]3CCC(=O)O3)O)O2
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|
| InChI |
InChI=1S/C14H18O4/c1-8-9-4-2-3-5-10(17-9)13(8)14(16)11-6-7-12(15)18-11/h2-5,8-11,13-14,16H,6-7H2,1H3/t8-,9+,10-,11+,13-,14-/m1/s1
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|
| InChIKey |
KKPJLDMAGFUIFJ-PNQJMIKCSA-N
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|
| Synonyms |
Phomoxydiene B
|
|
| CAS | NA | |
| PubChem CID | 139584559 | |
| 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: | 250.29 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.757 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00003450 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.113 | 20% Bioavailability (F20%): | 0.837 |
| 30% Bioavailability (F30%): | 0.888 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.606 | Plasma Protein Binding (PPB): | 55.31% |
| Volume Distribution (VD): | 1.948 | Fu: | 25.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.141 | CYP1A2-substrate: | 0.057 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.47 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.305 |
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ADMET: Excretion
| Clearance (CL): | 12.192 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.497 | Human Hepatotoxicity (H-HT): | 0.607 |
| Drug-inuced Liver Injury (DILI): | 0.059 | AMES Toxicity: | 0.449 |
| Rat Oral Acute Toxicity: | 0.573 | Maximum Recommended Daily Dose: | 0.927 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.221 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC005196 |  |
0.692 | D06WTZ |  |
0.191 | ||
| ENC003704 |  |
0.528 | D0B7YT |  |
0.188 | ||
| ENC003105 |  |
0.457 | D0M6VK |  |
0.184 | ||
| ENC005195 |  |
0.408 | D04LHJ |  |
0.182 | ||
| ENC003139 |  |
0.408 | D0WE3O |  |
0.181 | ||
| ENC003462 |  |
0.406 | D02KIE |  |
0.178 | ||
| ENC002139 |  |
0.392 | D0C7JF |  |
0.177 | ||
| ENC004714 |  |
0.338 | D0H0ND |  |
0.177 | ||
| ENC003112 |  |
0.338 | D0K7LU |  |
0.176 | ||
| ENC003475 |  |
0.312 | D0D4IH |  |
0.176 | ||