NPs Basic Information
|
Name |
Phomoxydiene C
|
| Molecular Formula | C14H14O3 | |
| IUPAC Name* |
(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one
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|
| SMILES |
C[C@@H]1[C@@H]2C=CC=C[C@H]([C@@H]1/C=C/3\C=CC(=O)O3)O2
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| InChI |
InChI=1S/C14H14O3/c1-9-11(8-10-6-7-14(15)16-10)13-5-3-2-4-12(9)17-13/h2-9,11-13H,1H3/b10-8+/t9-,11+,12-,13+/m0/s1
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| InChIKey |
YCZBPXQBANGRGF-DGVLQFKPSA-N
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| Synonyms |
Phomoxydiene C; CHEMBL4435961; 5-[[(1beta,6beta)-8alpha-Methyl-9-oxabicyclo[4.2.1]nona-2,4-diene-7alpha-yl]methylene]furan-2(5H)-one
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| CAS | NA | |
| PubChem CID | 101253160 | |
| ChEMBL ID | CHEMBL4435961 |
*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: | 230.26 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.699 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.187 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.197 | Plasma Protein Binding (PPB): | 92.73% |
| Volume Distribution (VD): | 1.867 | Fu: | 7.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.655 | CYP1A2-substrate: | 0.081 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.093 |
| CYP2C9-inhibitor: | 0.211 | CYP2C9-substrate: | 0.091 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.203 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 9.039 | Half-life (T1/2): | 0.611 |
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ADMET: Toxicity
| hERG Blockers: | 0.216 | Human Hepatotoxicity (H-HT): | 0.344 |
| Drug-inuced Liver Injury (DILI): | 0.403 | AMES Toxicity: | 0.887 |
| Rat Oral Acute Toxicity: | 0.958 | Maximum Recommended Daily Dose: | 0.978 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.578 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.412 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC005195 |  |
1.000 | D0L1WV |  |
0.181 | ||
| ENC003105 |  |
0.493 | D0Z8EX |  |
0.177 | ||
| ENC002139 |  |
0.440 | D02FEM |  |
0.170 | ||
| ENC003623 |  |
0.408 | D03KXY |  |
0.160 | ||
| ENC003704 |  |
0.367 | D0K7LU |  |
0.153 | ||
| ENC005196 |  |
0.367 | D0P1WA |  |
0.150 | ||
| ENC002650 |  |
0.333 | D0WE3O |  |
0.147 | ||
| ENC003465 |  |
0.303 | D0D5GG |  |
0.147 | ||
| ENC003467 |  |
0.303 | D0M2MC |  |
0.145 | ||
| ENC002454 |  |
0.279 | D08SKH |  |
0.145 | ||