NPs Basic Information
|
Name |
phomone D
|
| Molecular Formula | C14H18O8 | |
| IUPAC Name* |
methyl8-acetyloxy-4-formyloxy-5-(hydroxymethyl)-6-methoxyocta-2,4,6-trienoate
|
|
| SMILES |
COC(=O)C=CC(OC=O)=C(CO)C(=CCOC(C)=O)OC
|
|
| InChI |
InChI=1S/C14H18O8/c1-10(17)21-7-6-12(19-2)11(8-15)13(22-9-16)4-5-14(18)20-3/h4-6,9,15H,7-8H2,1-3H3/b5-4+,12-6-,13-11-
|
|
| InChIKey |
PZLRADWKPQFKAI-KSNFDQJVSA-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: | 314.29 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.165 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.694 | MDCK Permeability: | 0.00007660 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.724 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.794 | Plasma Protein Binding (PPB): | 37.72% |
| Volume Distribution (VD): | 1.041 | Fu: | 57.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.171 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.032 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.09 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.333 |
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ADMET: Excretion
| Clearance (CL): | 4.452 | Half-life (T1/2): | 0.956 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.875 |
| Drug-inuced Liver Injury (DILI): | 0.315 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.932 |
| Skin Sensitization: | 0.976 | Carcinogencity: | 0.296 |
| Eye Corrosion: | 0.075 | Eye Irritation: | 0.077 |
| Respiratory Toxicity: | 0.263 |
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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 | ||
| ENC005874 |  |
0.341 | D0A7MY |  |
0.349 | ||
| ENC003853 |  |
0.318 | D0Q6DX |  |
0.256 | ||
| ENC003854 |  |
0.318 | D06BLQ |  |
0.198 | ||
| ENC005661 |  |
0.313 | D0K3LW |  |
0.198 | ||
| ENC005876 |  |
0.313 | D0B1IP |  |
0.194 | ||
| ENC005933 |  |
0.309 | D0FG6M |  |
0.190 | ||
| ENC005654 |  |
0.299 | D0L2UN |  |
0.185 | ||
| ENC002176 |  |
0.286 | D0Q9HF |  |
0.183 | ||
| ENC005653 |  |
0.279 | D05XQE |  |
0.178 | ||
| ENC005650 |  |
0.265 | D0OL7F |  |
0.173 | ||