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Name |
(E)-9-etheno-lasiodiplodin
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Molecular Formula | C17H22O4 | |
IUPAC Name* |
(10E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),10,13,15-tetraen-2-one
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SMILES |
CC1CCCCC/C=C/C2=C(C(=CC(=C2)O)OC)C(=O)O1
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InChI |
InChI=1S/C17H22O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h7,9-12,18H,3-6,8H2,1-2H3/b9-7+
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InChIKey |
YAWRBFVZUNLSKO-VQHVLOKHSA-N
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Synonyms |
(E)-9-etheno-lasiodiplodin
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CAS | NA | |
PubChem CID | 21778773 | |
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: | 290.4 | ALogp: | 4.4 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 21 | QED Weighted: | 0.77 |
Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00002350 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.734 |
Blood-Brain-Barrier Penetration (BBB): | 0.477 | Plasma Protein Binding (PPB): | 96.29% |
Volume Distribution (VD): | 1.205 | Fu: | 2.97% |
CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.554 |
CYP2C19-inhibitor: | 0.902 | CYP2C19-substrate: | 0.245 |
CYP2C9-inhibitor: | 0.608 | CYP2C9-substrate: | 0.953 |
CYP2D6-inhibitor: | 0.912 | CYP2D6-substrate: | 0.882 |
CYP3A4-inhibitor: | 0.738 | CYP3A4-substrate: | 0.114 |
Clearance (CL): | 12.854 | Half-life (T1/2): | 0.659 |
hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.047 |
Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.016 |
Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.432 |
Skin Sensitization: | 0.902 | Carcinogencity: | 0.701 |
Eye Corrosion: | 0.015 | Eye Irritation: | 0.709 |
Respiratory Toxicity: | 0.28 |
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