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Name |
Evariquinone
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Molecular Formula | C16H12O6 | |
IUPAC Name* |
1,2,3-trihydroxy-8-methoxy-6-methylanthracene-9,10-dione
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SMILES |
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O
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InChI |
InChI=1S/C16H12O6/c1-6-3-7-11(10(4-6)22-2)15(20)12-8(13(7)18)5-9(17)14(19)16(12)21/h3-5,17,19,21H,1-2H3
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InChIKey |
DCNMIRIWFDFXKU-UHFFFAOYSA-N
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Synonyms |
Evariquinone; 594860-23-8; 8ZZ78WJX2Z; 9,10-Anthracenedione, 1,2,3-trihydroxy-8-methoxy-6-methyl-; 1,2,3-trihydroxy-8-methoxy-6-methylanthracene-9,10-dione; 1,2,3-Trihydroxy-8-methoxy-6-methyl-9,10-anthracenedione; UNII-8ZZ78WJX2Z; CHEMBL4166543; SCHEMBL16226549; 1,2,3-trihydroxy-8-methoxy-6-methyl-anthracene-9,10-dione; DTXSID601200215
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CAS | 594860-23-8 | |
PubChem CID | 11098600 | |
ChEMBL ID | CHEMBL4166543 |
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: | 2.7 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 22 | QED Weighted: | 0.597 |
Caco-2 Permeability: | -4.822 | MDCK Permeability: | 0.00001020 |
Pgp-inhibitor: | 0.035 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.122 | 20% Bioavailability (F20%): | 0.017 |
30% Bioavailability (F30%): | 0.826 |
Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 96.09% |
Volume Distribution (VD): | 0.415 | Fu: | 3.19% |
CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.933 |
CYP2C19-inhibitor: | 0.107 | CYP2C19-substrate: | 0.187 |
CYP2C9-inhibitor: | 0.65 | CYP2C9-substrate: | 0.465 |
CYP2D6-inhibitor: | 0.344 | CYP2D6-substrate: | 0.191 |
CYP3A4-inhibitor: | 0.254 | CYP3A4-substrate: | 0.128 |
Clearance (CL): | 7.897 | Half-life (T1/2): | 0.69 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.044 |
Drug-inuced Liver Injury (DILI): | 0.94 | AMES Toxicity: | 0.652 |
Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.455 |
Skin Sensitization: | 0.812 | Carcinogencity: | 0.248 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.743 |
Respiratory Toxicity: | 0.172 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002031 | 0.731 | D0N1FS | 0.333 | ||||
ENC000939 | 0.706 | D07MGA | 0.333 | ||||
ENC000966 | 0.686 | D06GCK | 0.320 | ||||
ENC002766 | 0.662 | D01XWG | 0.317 | ||||
ENC005490 | 0.658 | D07VLY | 0.310 | ||||
ENC000362 | 0.611 | D0C9XJ | 0.310 | ||||
ENC000094 | 0.592 | D0K8KX | 0.280 | ||||
ENC000913 | 0.587 | D0T8EH | 0.269 | ||||
ENC001971 | 0.587 | D01XDL | 0.266 | ||||
ENC005602 | 0.587 | D0AZ8C | 0.266 |