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Name |
(+)–(S)–solaniol
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Molecular Formula | C15H16O6 | |
IUPAC Name* |
5,8-dihydroxy-7-(2-hydroxypropyl)-2-methoxy-6-methylnaphthalene-1,4-dione
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SMILES |
COC1=CC(=O)c2c(O)c(C)c(CC(C)O)c(O)c2C1=O
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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
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InChIKey |
SSJVITCQKXKAAS-LURJTMIESA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 96.95% |
Volume Distribution (VD): | 0.469 | Fu: | 8.26% |
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 |
Clearance (CL): | 14.181 | Half-life (T1/2): | 0.914 |
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 |
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 |