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Name |
diaporpenoid A
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Molecular Formula | C20H32O6 | |
IUPAC Name* |
3,11-dihydroxy-3,4,5,11,12,15-hexamethyl-7,13-dioxatricyclo[12.3.0.06,10]heptadecane-8,14-dione
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SMILES |
CC1C(=O)OC2CC(C)(O)C(C)C3C(CC(C)(O)C(C)C21)OC(=O)C3C
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InChI |
InChI=1S/C20H32O6/c1-9-15-11(3)19(5,23)8-14-16(10(2)18(22)26-14)12(4)20(6,24)7-13(15)25-17(9)21/h9-16,23-24H,7-8H2,1-6H3/t9-,10-,11+,12+,13-,14-,15+,16+,19+,20+/m1/s1
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InChIKey |
WCWCYXICKDRKOO-MALZVUPNSA-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 | |
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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: | 368.47 | ALogp: | 1.9 |
HBD: | 2 | HBA: | 6 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
Heavy Atoms: | 26 | QED Weighted: | 0.638 |
Caco-2 Permeability: | -4.899 | MDCK Permeability: | 0.00008450 |
Pgp-inhibitor: | 0.95 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.766 |
Blood-Brain-Barrier Penetration (BBB): | 0.926 | Plasma Protein Binding (PPB): | 45.29% |
Volume Distribution (VD): | 0.963 | Fu: | 46.94% |
CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.153 |
CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.888 |
CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.074 |
CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.106 |
CYP3A4-inhibitor: | 0.246 | CYP3A4-substrate: | 0.61 |
Clearance (CL): | 15.091 | Half-life (T1/2): | 0.098 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.69 |
Drug-inuced Liver Injury (DILI): | 0.683 | AMES Toxicity: | 0.012 |
Rat Oral Acute Toxicity: | 0.346 | Maximum Recommended Daily Dose: | 0.215 |
Skin Sensitization: | 0.027 | Carcinogencity: | 0.017 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
Respiratory Toxicity: | 0.023 |
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