NPs Basic Information
|
Name |
5-O-Methylsolaniol
|
| Molecular Formula | C16H18O6 | |
| IUPAC Name* |
5-hydroxy-3-(2-hydroxypropyl)-6,8-dimethoxy-2-methylnaphthalene-1,4-dione
|
|
| SMILES |
CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2O)OC)OC)CC(C)O
|
|
| InChI |
InChI=1S/C16H18O6/c1-7(17)5-9-8(2)14(18)12-10(21-3)6-11(22-4)16(20)13(12)15(9)19/h6-7,17,20H,5H2,1-4H3
|
|
| InChIKey |
HEXWNDAFLYJCEX-UHFFFAOYSA-N
|
|
| Synonyms |
5-O-Methylsolaniol; FPF8E5E4E6; 1,4-Naphthalenedione, 5-hydroxy-3-(2-hydroxypropyl)-6,8-dimethoxy-2-methyl-; 73618-73-2; UNII-FPF8E5E4E6
|
|
| CAS | 73618-73-2 | |
| PubChem CID | 137552086 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 306.31 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.888 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.921 | MDCK Permeability: | 0.00000808 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.882 |
| Human Intestinal Absorption (HIA): | 0.098 | 20% Bioavailability (F20%): | 0.324 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 95.33% |
| Volume Distribution (VD): | 0.62 | Fu: | 10.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.305 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.729 |
| CYP2C9-inhibitor: | 0.183 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.073 | CYP2D6-substrate: | 0.478 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.38 |
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ADMET: Excretion
| Clearance (CL): | 14.457 | Half-life (T1/2): | 0.889 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.653 | AMES Toxicity: | 0.165 |
| Rat Oral Acute Toxicity: | 0.105 | Maximum Recommended Daily Dose: | 0.225 |
| Skin Sensitization: | 0.833 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.864 |
| Respiratory Toxicity: | 0.066 |
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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 | ||
| ENC006089 |  |
0.766 | D0C1SF |  |
0.337 | ||
| ENC003141 |  |
0.731 | D06GCK |  |
0.309 | ||
| ENC005551 |  |
0.569 | D0MM8N |  |
0.278 | ||
| ENC005156 |  |
0.563 | D0F4ZY |  |
0.274 | ||
| ENC006066 |  |
0.532 | D09PJX |  |
0.271 | ||
| ENC006067 |  |
0.519 | D02LZB |  |
0.267 | ||
| ENC006065 |  |
0.519 | D09DHY |  |
0.266 | ||
| ENC005166 |  |
0.487 | D00WVW |  |
0.257 | ||
| ENC005342 |  |
0.468 | D09GYT |  |
0.256 | ||
| ENC004950 |  |
0.451 | D0Q9ON |  |
0.255 | ||