NPs Basic Information
|
Name |
3-O-methyl-5-(8-methoxyl-6-oxononyl)-resorcinol
|
| Molecular Formula | C17H26O4 | |
| IUPAC Name* |
9-(3-hydroxy-5-methoxyphenyl)-2-methoxynonan-4-one
|
|
| SMILES |
COc1cc(O)cc(CCCCCC(=O)CC(C)OC)c1
|
|
| InChI |
InChI=1S/C17H26O4/c1-13(20-2)9-15(18)8-6-4-5-7-14-10-16(19)12-17(11-14)21-3/h10-13,19H,4-9H2,1-3H3
|
|
| InChIKey |
NXOSFSLMZISQRK-UHFFFAOYSA-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: | 294.39 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.656 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.663 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.297 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.698 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.239 | Plasma Protein Binding (PPB): | 75.21% |
| Volume Distribution (VD): | 1.788 | Fu: | 9.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.525 | CYP1A2-substrate: | 0.852 |
| CYP2C19-inhibitor: | 0.44 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.218 | CYP2C9-substrate: | 0.898 |
| CYP2D6-inhibitor: | 0.632 | CYP2D6-substrate: | 0.891 |
| CYP3A4-inhibitor: | 0.531 | CYP3A4-substrate: | 0.335 |
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ADMET: Excretion
| Clearance (CL): | 11.691 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.397 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.266 |
| Skin Sensitization: | 0.411 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.05 | Eye Irritation: | 0.72 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC005792 |  |
0.632 | D0U5CE |  |
0.337 | ||
| ENC005790 |  |
0.556 | D03LGG |  |
0.337 | ||
| ENC004665 |  |
0.386 | D05CKR |  |
0.277 | ||
| ENC000349 |  |
0.375 | D03XTC |  |
0.275 | ||
| ENC002685 |  |
0.364 | D02XJY |  |
0.274 | ||
| ENC004666 |  |
0.360 | D0VU8Q |  |
0.272 | ||
| ENC004667 |  |
0.356 | D0G6VL |  |
0.272 | ||
| ENC004671 |  |
0.353 | D0P1RL |  |
0.265 | ||
| ENC004668 |  |
0.348 | D0G2KD |  |
0.263 | ||
| ENC003972 |  |
0.344 | D0O1UZ |  |
0.260 | ||