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Name |
(3R)-lasiodiplodin
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Molecular Formula | C17H24O4 | |
IUPAC Name* |
14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
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SMILES |
COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2
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InChI |
InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m1/s1
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InChIKey |
OKWRDLQBKAOJNC-GFCCVEGCSA-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: | -4.715 | MDCK Permeability: | 0.00003150 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.956 |
30% Bioavailability (F30%): | 0.082 |
Blood-Brain-Barrier Penetration (BBB): | 0.731 | Plasma Protein Binding (PPB): | 96.64% |
Volume Distribution (VD): | 0.77 | Fu: | 2.01% |
CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.726 |
CYP2C19-inhibitor: | 0.851 | CYP2C19-substrate: | 0.314 |
CYP2C9-inhibitor: | 0.586 | CYP2C9-substrate: | 0.962 |
CYP2D6-inhibitor: | 0.888 | CYP2D6-substrate: | 0.874 |
CYP3A4-inhibitor: | 0.659 | CYP3A4-substrate: | 0.111 |
Clearance (CL): | 9.88 | Half-life (T1/2): | 0.54 |
hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.071 |
Drug-inuced Liver Injury (DILI): | 0.45 | AMES Toxicity: | 0.033 |
Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.585 |
Skin Sensitization: | 0.852 | Carcinogencity: | 0.058 |
Eye Corrosion: | 0.036 | Eye Irritation: | 0.849 |
Respiratory Toxicity: | 0.58 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
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D07GRH | ![]() |
0.295 | ||||
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D0X5KF | ![]() |
0.284 | ||||
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D0P6VV | ![]() |
0.279 | ||||
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D03SKD | ![]() |
0.278 | ||||
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D07MGA | ![]() |
0.277 | ||||
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D0L1JW | ![]() |
0.264 | ||||
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D00ZFP | ![]() |
0.261 | ||||
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D0J4IX | ![]() |
0.260 | ||||
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D09OBB | ![]() |
0.258 | ||||
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D09PJX | ![]() |
0.255 |