NPs Basic Information
|
Name |
phomone E
|
| Molecular Formula | C14H16O8 | |
| IUPAC Name* |
methyl3-[3-(acetyloxymethyl)-5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
|
|
| SMILES |
COC(=O)C=Cc1oc(=O)c(CO)c(OC)c1COC(C)=O
|
|
| InChI |
InChI=1S/C14H16O8/c1-8(16)21-7-10-11(4-5-12(17)19-2)22-14(18)9(6-15)13(10)20-3/h4-5,15H,6-7H2,1-3H3/b5-4+
|
|
| InChIKey |
UOAXOVPNBKZNHA-SNAWJCMRSA-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: | 312.27 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.999 | MDCK Permeability: | 0.00003690 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.391 | 20% Bioavailability (F20%): | 0.974 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 26.62% |
| Volume Distribution (VD): | 0.639 | Fu: | 55.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.709 | CYP1A2-substrate: | 0.766 |
| CYP2C19-inhibitor: | 0.199 | CYP2C19-substrate: | 0.365 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.274 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 4.951 | Half-life (T1/2): | 0.96 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.961 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.816 |
| Rat Oral Acute Toxicity: | 0.936 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.356 | Carcinogencity: | 0.683 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.219 |
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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 | ||
| ENC005876 |  |
0.750 | D0A7MY |  |
0.288 | ||
| ENC004859 |  |
0.719 | D0Q6DX |  |
0.241 | ||
| ENC001651 |  |
0.719 | D04FBR |  |
0.237 | ||
| ENC005875 |  |
0.507 | D0B1IP |  |
0.229 | ||
| ENC002687 |  |
0.506 | D0D1HA |  |
0.226 | ||
| ENC005877 |  |
0.403 | D0E6OC |  |
0.223 | ||
| ENC003737 |  |
0.349 | D01ZEC |  |
0.222 | ||
| ENC004528 |  |
0.349 | D01PLN |  |
0.213 | ||
| ENC005903 |  |
0.349 | D0B9EJ |  |
0.210 | ||
| ENC005873 |  |
0.341 | D05QDC |  |
0.206 | ||