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Name |
(3R)-7-oxo-de-O-methyllasiodiplodin
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Molecular Formula | C16H20O5 | |
IUPAC Name* |
(4R)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,8-dione
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SMILES |
C[C@@H]1CCCC(=O)CCCC2=C(C(=CC(=C2)O)O)C(=O)O1
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InChI |
InChI=1S/C16H20O5/c1-10-4-2-6-12(17)7-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,18-19H,2-7H2,1H3/t10-/m1/s1
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InChIKey |
AOWCMVPFOMNSMB-SNVBAGLBSA-N
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Synonyms |
(3R)-7-oxo-de-O-methyllasiodiplodin
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CAS | NA | |
PubChem CID | 139590427 | |
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: | 292.33 | ALogp: | 2.8 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 21 | QED Weighted: | 0.715 |
Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00002560 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.014 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.419 |
30% Bioavailability (F30%): | 0.029 |
Blood-Brain-Barrier Penetration (BBB): | 0.111 | Plasma Protein Binding (PPB): | 89.63% |
Volume Distribution (VD): | 0.718 | Fu: | 7.75% |
CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.463 |
CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.058 |
CYP2C9-inhibitor: | 0.538 | CYP2C9-substrate: | 0.932 |
CYP2D6-inhibitor: | 0.918 | CYP2D6-substrate: | 0.657 |
CYP3A4-inhibitor: | 0.462 | CYP3A4-substrate: | 0.117 |
Clearance (CL): | 13.344 | Half-life (T1/2): | 0.922 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.173 |
Drug-inuced Liver Injury (DILI): | 0.356 | AMES Toxicity: | 0.036 |
Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.894 |
Skin Sensitization: | 0.326 | Carcinogencity: | 0.026 |
Eye Corrosion: | 0.01 | Eye Irritation: | 0.492 |
Respiratory Toxicity: | 0.318 |
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