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Name |
(3R),(5R)-5-hydroxy-de-O-methyllasiodiplodin
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Molecular Formula | C16H22O5 | |
IUPAC Name* |
(4R,6R)-6,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
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SMILES |
C[C@@H]1C[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
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InChI |
InChI=1S/C16H22O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12-/m1/s1
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InChIKey |
PQJJJIPGQCKGDU-ZYHUDNBSSA-N
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Synonyms |
(3R),(5R)-5- hydroxy-de-O-methyllasiodiplodin; (3R)-3alpha-Methyl-5alpha,12,14-trihydroxy-3,4,5,6,7,8,9,10-octahydro-1H-2-benzooxacyclododecin-1-one
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CAS | NA | |
PubChem CID | 46896124 | |
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: | 294.34 | ALogp: | 3.6 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 21 | QED Weighted: | 0.639 |
Caco-2 Permeability: | -4.849 | MDCK Permeability: | 0.00002150 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.155 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.848 |
30% Bioavailability (F30%): | 0.993 |
Blood-Brain-Barrier Penetration (BBB): | 0.617 | Plasma Protein Binding (PPB): | 92.20% |
Volume Distribution (VD): | 1.93 | Fu: | 10.61% |
CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.183 |
CYP2C19-inhibitor: | 0.753 | CYP2C19-substrate: | 0.081 |
CYP2C9-inhibitor: | 0.731 | CYP2C9-substrate: | 0.958 |
CYP2D6-inhibitor: | 0.869 | CYP2D6-substrate: | 0.228 |
CYP3A4-inhibitor: | 0.527 | CYP3A4-substrate: | 0.089 |
Clearance (CL): | 12.865 | Half-life (T1/2): | 0.791 |
hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.15 |
Drug-inuced Liver Injury (DILI): | 0.461 | AMES Toxicity: | 0.035 |
Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.974 |
Skin Sensitization: | 0.89 | Carcinogencity: | 0.166 |
Eye Corrosion: | 0.053 | Eye Irritation: | 0.96 |
Respiratory Toxicity: | 0.496 |
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0.269 | ||
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0.264 | ||
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