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Name |
(3S)-6-oxo-de-O-methyllasiodiplodin
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Molecular Formula | C16H20O5 | |
IUPAC Name* |
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,7-dione
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SMILES |
CC1CCC(=O)CCCCc2cc(O)cc(O)c2C(=O)O1
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InChI |
InChI=1S/C16H20O5/c1-10-6-7-12(17)5-3-2-4-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,18-19H,2-7H2,1H3/t10-/m0/s1
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InChIKey |
OZXRHWAXCRAAFL-JTQLQIEISA-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: | 292.33 | ALogp: | 2.7 |
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: | -4.785 | MDCK Permeability: | 0.00002700 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.022 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.789 |
30% Bioavailability (F30%): | 0.023 |
Blood-Brain-Barrier Penetration (BBB): | 0.095 | Plasma Protein Binding (PPB): | 92.51% |
Volume Distribution (VD): | 0.553 | Fu: | 6.14% |
CYP1A2-inhibitor: | 0.89 | CYP1A2-substrate: | 0.376 |
CYP2C19-inhibitor: | 0.273 | CYP2C19-substrate: | 0.059 |
CYP2C9-inhibitor: | 0.293 | CYP2C9-substrate: | 0.947 |
CYP2D6-inhibitor: | 0.889 | CYP2D6-substrate: | 0.732 |
CYP3A4-inhibitor: | 0.417 | CYP3A4-substrate: | 0.134 |
Clearance (CL): | 14.588 | Half-life (T1/2): | 0.939 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.166 |
Drug-inuced Liver Injury (DILI): | 0.386 | AMES Toxicity: | 0.033 |
Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.847 |
Skin Sensitization: | 0.208 | Carcinogencity: | 0.022 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.292 |
Respiratory Toxicity: | 0.34 |
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0.871 | D07MGA | ![]() |
0.293 | ||
ENC003871 | ![]() |
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0.255 | ||
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0.701 | D07GRH | ![]() |
0.250 | ||
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0.250 | ||
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0.681 | D03YVO | ![]() |
0.245 | ||
ENC003715 | ![]() |
0.676 | D0PG8O | ![]() |
0.240 | ||
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0.657 | D0P6VV | ![]() |
0.239 | ||
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0.237 | ||
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0.228 |