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Name |
(3R, 7R)-7-hydroxy-de-O-methyllasiodiplodin
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Molecular Formula | C16H22O5 | |
IUPAC Name* |
(4R,8R)-8,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
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SMILES |
C[C@@H]1CCC[C@@H](CCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
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InChI |
InChI=1S/C16H22O5/c1-10-4-2-6-12(17)7-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12+/m1/s1
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InChIKey |
NXDFAIFYSGMTLP-PWSUYJOCSA-N
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Synonyms |
(3R, 7R)-7-hydroxy-de-O-methyllasiodiplodin
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CAS | NA | |
PubChem CID | 139590425 | |
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: | 3.3 |
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: | -4.866 | MDCK Permeability: | 0.00001600 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.36 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.698 |
30% Bioavailability (F30%): | 0.991 |
Blood-Brain-Barrier Penetration (BBB): | 0.442 | Plasma Protein Binding (PPB): | 90.02% |
Volume Distribution (VD): | 2.349 | Fu: | 12.65% |
CYP1A2-inhibitor: | 0.952 | CYP1A2-substrate: | 0.449 |
CYP2C19-inhibitor: | 0.612 | CYP2C19-substrate: | 0.07 |
CYP2C9-inhibitor: | 0.532 | CYP2C9-substrate: | 0.944 |
CYP2D6-inhibitor: | 0.913 | CYP2D6-substrate: | 0.279 |
CYP3A4-inhibitor: | 0.437 | CYP3A4-substrate: | 0.089 |
Clearance (CL): | 13.222 | Half-life (T1/2): | 0.798 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.156 |
Drug-inuced Liver Injury (DILI): | 0.277 | AMES Toxicity: | 0.02 |
Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.956 |
Skin Sensitization: | 0.896 | Carcinogencity: | 0.117 |
Eye Corrosion: | 0.034 | Eye Irritation: | 0.854 |
Respiratory Toxicity: | 0.599 |
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