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Name |
(3S,5R)-5-hydroxylasiodiplodin
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Molecular Formula | C17H24O5 | |
IUPAC Name* |
6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
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SMILES |
COc1cc(O)cc2c1C(=O)OC(C)CC(O)CCCCC2
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InChI |
InChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13+/m0/s1
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InChIKey |
SMFDUNDNVFMERG-WCQYABFASA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 308.37 | ALogp: | 2.8 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 22 | QED Weighted: | 0.775 |
Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00004190 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.077 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.008 |
30% Bioavailability (F30%): | 0.203 |
Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 83.34% |
Volume Distribution (VD): | 0.95 | Fu: | 6.14% |
CYP1A2-inhibitor: | 0.938 | CYP1A2-substrate: | 0.843 |
CYP2C19-inhibitor: | 0.5 | CYP2C19-substrate: | 0.527 |
CYP2C9-inhibitor: | 0.268 | CYP2C9-substrate: | 0.952 |
CYP2D6-inhibitor: | 0.737 | CYP2D6-substrate: | 0.761 |
CYP3A4-inhibitor: | 0.504 | CYP3A4-substrate: | 0.159 |
Clearance (CL): | 13.296 | Half-life (T1/2): | 0.743 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.104 |
Drug-inuced Liver Injury (DILI): | 0.229 | AMES Toxicity: | 0.013 |
Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.893 |
Skin Sensitization: | 0.77 | Carcinogencity: | 0.041 |
Eye Corrosion: | 0.015 | Eye Irritation: | 0.738 |
Respiratory Toxicity: | 0.281 |
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