NPs Basic Information
|
Name |
(+)-solaniol
|
| Molecular Formula | C16H18O5 | |
| IUPAC Name* |
8-hydroxy-7-(2-hydroxypropyl)-2-methoxy-5,6-dimethylnaphthalene-1,4-dione
|
|
| SMILES |
COC1=CC(=O)c2c(C)c(C)c(CC(C)O)c(O)c2C1=O
|
|
| InChI |
InChI=1S/C16H18O5/c1-7(17)5-10-8(2)9(3)13-11(18)6-12(21-4)16(20)14(13)15(10)19/h6-7,17,19H,5H2,1-4H3/t7-/m1/s1
|
|
| InChIKey |
RADFFUPFOWHDTF-SSDOTTSWSA-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: | 290.31 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.893 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.892 | MDCK Permeability: | 0.00000724 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.949 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.889 |
| 30% Bioavailability (F30%): | 0.331 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 97.73% |
| Volume Distribution (VD): | 0.451 | Fu: | 4.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.599 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.507 |
| CYP2C9-inhibitor: | 0.252 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.155 | CYP2D6-substrate: | 0.505 |
| CYP3A4-inhibitor: | 0.092 | CYP3A4-substrate: | 0.328 |
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ADMET: Excretion
| Clearance (CL): | 13.935 | Half-life (T1/2): | 0.857 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.238 |
| Drug-inuced Liver Injury (DILI): | 0.705 | AMES Toxicity: | 0.293 |
| Rat Oral Acute Toxicity: | 0.184 | Maximum Recommended Daily Dose: | 0.657 |
| Skin Sensitization: | 0.877 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.037 | Eye Irritation: | 0.919 |
| Respiratory Toxicity: | 0.096 |
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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 | ||
| ENC005342 |  |
0.803 | D0WY9N |  |
0.265 | ||
| ENC006088 |  |
0.594 | D0O6KE |  |
0.248 | ||
| ENC000334 |  |
0.594 | D06XZW |  |
0.237 | ||
| ENC002785 |  |
0.516 | D0L5FY |  |
0.228 | ||
| ENC003030 |  |
0.514 | D0C1SF |  |
0.224 | ||
| ENC005157 |  |
0.493 | D09EBS |  |
0.218 | ||
| ENC002282 |  |
0.493 | D06GCK |  |
0.216 | ||
| ENC003531 |  |
0.487 | D01XWG |  |
0.215 | ||
| ENC006089 |  |
0.486 | D04FBR |  |
0.214 | ||
| ENC005160 |  |
0.479 | D0T5XN |  |
0.213 | ||