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Name |
(+)-Diversonol
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Molecular Formula | C15H18O6 | |
IUPAC Name* |
(1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a,6-dimethyl-1,2,3,4-tetrahydroxanthen-9-one
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SMILES |
CC1=CC(=C2C(=C1)O[C@]3([C@H](CC[C@@H]([C@@]3(C2=O)O)O)O)C)O
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InChI |
InChI=1S/C15H18O6/c1-7-5-8(16)12-9(6-7)21-14(2)10(17)3-4-11(18)15(14,20)13(12)19/h5-6,10-11,16-18,20H,3-4H2,1-2H3/t10-,11-,14-,15-/m0/s1
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InChIKey |
GBAMGKOMMOEKIB-GVARAGBVSA-N
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Synonyms |
(+)-diversonol; DIVERSONOL; CHEBI:68282; CHEMBL1765408; (1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a,6-dimethyl-1,2,3,4-tetrahydroxanthen-9-one; Q27136775
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CAS | NA | |
PubChem CID | 11652265 | |
ChEMBL ID | CHEMBL1765408 |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 294.3 | ALogp: | 0.7 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 21 | QED Weighted: | 0.56 |
Caco-2 Permeability: | -4.913 | MDCK Permeability: | 0.00000778 |
Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.936 |
Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.036 |
30% Bioavailability (F30%): | 0.491 |
Blood-Brain-Barrier Penetration (BBB): | 0.47 | Plasma Protein Binding (PPB): | 76.07% |
Volume Distribution (VD): | 0.908 | Fu: | 21.49% |
CYP1A2-inhibitor: | 0.104 | CYP1A2-substrate: | 0.747 |
CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.68 |
CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.174 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.154 |
CYP3A4-inhibitor: | 0.104 | CYP3A4-substrate: | 0.247 |
Clearance (CL): | 6.879 | Half-life (T1/2): | 0.587 |
hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.233 |
Drug-inuced Liver Injury (DILI): | 0.227 | AMES Toxicity: | 0.164 |
Rat Oral Acute Toxicity: | 0.836 | Maximum Recommended Daily Dose: | 0.913 |
Skin Sensitization: | 0.363 | Carcinogencity: | 0.895 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.042 |
Respiratory Toxicity: | 0.967 |
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