NPs Basic Information
|
Name |
3-O-methyl-5-[(7E)-6-oxo-7-nonenyl]-resorcinol
|
| Molecular Formula | C16H22O3 | |
| IUPAC Name* |
9-(3-hydroxy-5-methoxyphenyl)non-2-en-4-one
|
|
| SMILES |
CC=CC(=O)CCCCCc1cc(O)cc(OC)c1
|
|
| InChI |
InChI=1S/C16H22O3/c1-3-7-14(17)9-6-4-5-8-13-10-15(18)12-16(11-13)19-2/h3,7,10-12,18H,4-6,8-9H2,1-2H3/b7-3+
|
|
| InChIKey |
TZUPWEXVZNCZHV-XVNBXDOJSA-N
|
|
| 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: | 262.35 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.559 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.726 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.935 |
| 30% Bioavailability (F30%): | 0.83 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.445 | Plasma Protein Binding (PPB): | 96.95% |
| Volume Distribution (VD): | 0.596 | Fu: | 1.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.935 | CYP2C19-substrate: | 0.626 |
| CYP2C9-inhibitor: | 0.645 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.869 | CYP2D6-substrate: | 0.911 |
| CYP3A4-inhibitor: | 0.745 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 11.397 | Half-life (T1/2): | 0.88 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.483 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.073 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.342 |
| Eye Corrosion: | 0.713 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.947 |
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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 | ||
| ENC005791 |  |
0.632 | D0U5CE |  |
0.341 | ||
| ENC005790 |  |
0.467 | D03LGG |  |
0.341 | ||
| ENC000349 |  |
0.361 | D05CKR |  |
0.295 | ||
| ENC004671 |  |
0.358 | D0O1UZ |  |
0.261 | ||
| ENC003972 |  |
0.349 | D0AN7B |  |
0.247 | ||
| ENC001696 |  |
0.344 | D0P1FO |  |
0.245 | ||
| ENC004665 |  |
0.341 | D02XJY |  |
0.244 | ||
| ENC002685 |  |
0.337 | D0FD0H |  |
0.242 | ||
| ENC004666 |  |
0.333 | D0G6VL |  |
0.239 | ||
| ENC004667 |  |
0.329 | D0G2KD |  |
0.237 | ||