NPs Basic Information
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Name |
2-(3,6-dihydroxyhepta-1,4-dien-1-yl)-3,6-dihydroxy-5-(dimethylallyl)benzaldehyde
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| Molecular Formula | C19H24O5 | |
| IUPAC Name* |
2-(3,6-dihydroxyhepta-1,4-dienyl)-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
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| SMILES |
CC(C)=CCc1cc(O)c(C=CC(O)C=CC(C)O)c(C=O)c1O
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| InChI |
InChI=1S/C19H24O5/c1-12(2)4-6-14-10-18(23)16(17(11-20)19(14)24)9-8-15(22)7-5-13(3)21/h4-5,7-11,13,15,21-24H,6H2,1-3H3/b7-5-,9-8+
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| InChIKey |
MFFBRVYDIQYKMR-SUHGFZJFSA-N
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| Synonyms |
NA
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| 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: | 332.4 | ALogp: | 2.7 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.348 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00000880 |
| Pgp-inhibitor: | 0.587 | Pgp-substrate: | 0.909 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.95 |
| 30% Bioavailability (F30%): | 0.114 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 97.18% |
| Volume Distribution (VD): | 0.525 | Fu: | 1.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.436 | CYP1A2-substrate: | 0.436 |
| CYP2C19-inhibitor: | 0.131 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.124 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.223 | CYP2D6-substrate: | 0.737 |
| CYP3A4-inhibitor: | 0.092 | CYP3A4-substrate: | 0.122 |
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ADMET: Excretion
| Clearance (CL): | 12.216 | Half-life (T1/2): | 0.929 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.378 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.192 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.678 |
| Skin Sensitization: | 0.31 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.257 |
| Respiratory Toxicity: | 0.733 |
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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 | ||
| ENC002728 |  |
0.590 | D05QDC |  |
0.219 | ||
| ENC002292 |  |
0.550 | D06JGH |  |
0.218 | ||
| ENC002204 |  |
0.494 | D08HUC |  |
0.211 | ||
| ENC002291 |  |
0.459 | D0I8FI |  |
0.209 | ||
| ENC000863 |  |
0.425 | D0B1IP |  |
0.207 | ||
| ENC003327 |  |
0.393 | D0JE2E |  |
0.206 | ||
| ENC005422 |  |
0.369 | D03KIA |  |
0.205 | ||
| ENC004246 |  |
0.359 | D0I3RO |  |
0.198 | ||
| ENC005353 |  |
0.352 | D0Q0PR |  |
0.196 | ||
| ENC004233 |  |
0.350 | D02UFG |  |
0.195 | ||