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Name |
Pinselin
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Molecular Formula | C16H12O6 | |
IUPAC Name* |
methyl 2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
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SMILES |
CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C(=O)OC)O
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InChI |
InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3
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InChIKey |
TWQNCGDOHUNFFU-UHFFFAOYSA-N
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Synonyms |
Pinselin; 476-53-9; 9H-Xanthene-1-carboxylic acid, 2,8-dihydroxy-6-methyl-9-oxo-, methyl ester; 65E7H52E97; UNII-65E7H52E97; CASSIOLLIN; CHEMBL4064859; CHEBI:68229; DTXSID10197213; Q27136722; Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate; Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate #
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CAS | 476-53-9 | |
PubChem CID | 5377796 | |
ChEMBL ID | CHEMBL4064859 |
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: | 300.26 | ALogp: | 3.6 |
HBD: | 2 | HBA: | 6 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
Heavy Atoms: | 22 | QED Weighted: | 0.529 |
Caco-2 Permeability: | -4.869 | MDCK Permeability: | 0.00001230 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.344 |
Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.848 |
Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 90.76% |
Volume Distribution (VD): | 0.614 | Fu: | 9.45% |
CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.914 |
CYP2C19-inhibitor: | 0.638 | CYP2C19-substrate: | 0.065 |
CYP2C9-inhibitor: | 0.789 | CYP2C9-substrate: | 0.908 |
CYP2D6-inhibitor: | 0.719 | CYP2D6-substrate: | 0.426 |
CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.119 |
Clearance (CL): | 2.392 | Half-life (T1/2): | 0.699 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.1 |
Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.584 |
Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.616 |
Skin Sensitization: | 0.758 | Carcinogencity: | 0.043 |
Eye Corrosion: | 0.115 | Eye Irritation: | 0.98 |
Respiratory Toxicity: | 0.135 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004289 | 0.818 | D0K8KX | 0.395 | ||||
ENC002668 | 0.783 | D04AIT | 0.372 | ||||
ENC002148 | 0.714 | D06GCK | 0.344 | ||||
ENC002106 | 0.710 | D0G5UB | 0.319 | ||||
ENC002284 | 0.710 | D07MGA | 0.301 | ||||
ENC004886 | 0.710 | D0U0OT | 0.299 | ||||
ENC002462 | 0.690 | D0Y7PG | 0.295 | ||||
ENC005347 | 0.620 | D0Z3DY | 0.274 | ||||
ENC002523 | 0.620 | D0O6KE | 0.272 | ||||
ENC003136 | 0.618 | D00KRE | 0.263 |