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Name |
(3S)-ozoroalide
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Molecular Formula | C17H24O4 | |
IUPAC Name* |
16-hydroxy-14-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
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SMILES |
COc1cc(O)c2c(c1)CCCCCCCC(C)OC2=O
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InChI |
InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(20-2)11-15(18)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1
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InChIKey |
XITNBSAHLJLWEN-LBPRGKRZSA-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: | 292.38 | ALogp: | 3.8 |
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: | 0.774 |
Caco-2 Permeability: | -4.719 | MDCK Permeability: | 0.00003330 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.963 |
30% Bioavailability (F30%): | 0.705 |
Blood-Brain-Barrier Penetration (BBB): | 0.35 | Plasma Protein Binding (PPB): | 98.73% |
Volume Distribution (VD): | 1.123 | Fu: | 1.65% |
CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.758 |
CYP2C19-inhibitor: | 0.865 | CYP2C19-substrate: | 0.231 |
CYP2C9-inhibitor: | 0.542 | CYP2C9-substrate: | 0.958 |
CYP2D6-inhibitor: | 0.901 | CYP2D6-substrate: | 0.889 |
CYP3A4-inhibitor: | 0.595 | CYP3A4-substrate: | 0.111 |
Clearance (CL): | 7.53 | Half-life (T1/2): | 0.308 |
hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.102 |
Drug-inuced Liver Injury (DILI): | 0.555 | AMES Toxicity: | 0.085 |
Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.598 |
Skin Sensitization: | 0.887 | Carcinogencity: | 0.074 |
Eye Corrosion: | 0.047 | Eye Irritation: | 0.871 |
Respiratory Toxicity: | 0.623 |
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