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Name |
(3R)-5-oxolasiodiplodin
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Molecular Formula | C17H22O5 | |
IUPAC Name* |
14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione
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SMILES |
COc1cc(O)cc2c1C(=O)OC(C)CC(=O)CCCCC2
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InChI |
InChI=1S/C17H22O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m1/s1
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InChIKey |
INSZIEBAMCBLFE-LLVKDONJSA-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: | 306.36 | ALogp: | 3.0 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 22 | QED Weighted: | 0.799 |
Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00002780 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.159 |
30% Bioavailability (F30%): | 0.011 |
Blood-Brain-Barrier Penetration (BBB): | 0.706 | Plasma Protein Binding (PPB): | 77.47% |
Volume Distribution (VD): | 0.649 | Fu: | 6.46% |
CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.782 |
CYP2C19-inhibitor: | 0.656 | CYP2C19-substrate: | 0.207 |
CYP2C9-inhibitor: | 0.417 | CYP2C9-substrate: | 0.952 |
CYP2D6-inhibitor: | 0.812 | CYP2D6-substrate: | 0.887 |
CYP3A4-inhibitor: | 0.682 | CYP3A4-substrate: | 0.151 |
Clearance (CL): | 12.297 | Half-life (T1/2): | 0.884 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.174 |
Drug-inuced Liver Injury (DILI): | 0.477 | AMES Toxicity: | 0.021 |
Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.506 |
Skin Sensitization: | 0.188 | Carcinogencity: | 0.023 |
Eye Corrosion: | 0.009 | Eye Irritation: | 0.346 |
Respiratory Toxicity: | 0.239 |
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