NPs Basic Information
|
Name |
(+)–(S)–solaniol
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
5,8-dihydroxy-7-(2-hydroxypropyl)-2-methoxy-6-methylnaphthalene-1,4-dione
|
|
| SMILES |
COC1=CC(=O)c2c(O)c(C)c(CC(C)O)c(O)c2C1=O
|
|
| InChI |
InChI=1S/C15H16O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5-6,16,18-19H,4H2,1-3H3/t6-/m0/s1
|
|
| InChIKey |
SSJVITCQKXKAAS-LURJTMIESA-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: | 292.29 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.733 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.055 | MDCK Permeability: | 0.00000586 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.955 |
| Human Intestinal Absorption (HIA): | 0.055 | 20% Bioavailability (F20%): | 0.743 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 96.95% |
| Volume Distribution (VD): | 0.469 | Fu: | 8.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.494 | CYP1A2-substrate: | 0.962 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.128 |
| CYP2C9-inhibitor: | 0.231 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.292 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 14.181 | Half-life (T1/2): | 0.914 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.849 | AMES Toxicity: | 0.353 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.265 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.901 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC005166 |  |
0.803 | D0WY9N |  |
0.277 | ||
| ENC006088 |  |
0.719 | D01XWG |  |
0.244 | ||
| ENC000334 |  |
0.719 | D0C9XJ |  |
0.238 | ||
| ENC003030 |  |
0.535 | D07VLY |  |
0.238 | ||
| ENC002282 |  |
0.535 | D0T5XN |  |
0.230 | ||
| ENC000925 |  |
0.534 | D06GCK |  |
0.228 | ||
| ENC005157 |  |
0.534 | D01XDL |  |
0.224 | ||
| ENC006089 |  |
0.528 | D0O6KE |  |
0.223 | ||
| ENC000709 |  |
0.520 | D07MGA |  |
0.221 | ||
| ENC002308 |  |
0.520 | D04FBR |  |
0.214 | ||