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Name |
altenuic acid II
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Molecular Formula | C15H14O8 | |
IUPAC Name* |
2-(4-hydroxy-6-methoxy-2'-methyl-3,5'-dioxospiro[2-benzofuran-1,3'-oxolane]-2'-yl)aceticacid
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SMILES |
COc1cc(O)c2c(c1)C1(CC(=O)OC1(C)CC(=O)O)OC2=O
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InChI |
InChI=1S/C15H14O8/c1-14(5-10(17)18)15(6-11(19)22-14)8-3-7(21-2)4-9(16)12(8)13(20)23-15/h3-4,16H,5-6H2,1-2H3,(H,17,18)/t14-,15-/m1/s1
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InChIKey |
FZUJVQNLGIAENK-HUUCEWRRSA-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: | 322.27 | ALogp: | 0.9 |
HBD: | 2 | HBA: | 7 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 119.4 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.801 |
Caco-2 Permeability: | -5.63 | MDCK Permeability: | 0.00001730 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.755 | 20% Bioavailability (F20%): | 0.899 |
30% Bioavailability (F30%): | 0.987 |
Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 68.72% |
Volume Distribution (VD): | 0.327 | Fu: | 22.40% |
CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.439 |
CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.07 |
CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.804 |
CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.166 |
CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.142 |
Clearance (CL): | 10.156 | Half-life (T1/2): | 0.856 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.123 |
Drug-inuced Liver Injury (DILI): | 0.855 | AMES Toxicity: | 0.029 |
Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.082 |
Skin Sensitization: | 0.054 | Carcinogencity: | 0.058 |
Eye Corrosion: | 0.059 | Eye Irritation: | 0.097 |
Respiratory Toxicity: | 0.138 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005111 | 0.506 | D07MGA | 0.242 | ||||
ENC003022 | 0.500 | D07UXP | 0.237 | ||||
ENC006072 | 0.494 | D08NQZ | 0.227 | ||||
ENC005309 | 0.468 | D0DJ1B | 0.225 | ||||
ENC004059 | 0.448 | D0R1RS | 0.224 | ||||
ENC003953 | 0.434 | D0C1SF | 0.221 | ||||
ENC004824 | 0.434 | D04UTT | 0.217 | ||||
ENC003954 | 0.434 | D06FVX | 0.216 | ||||
ENC002171 | 0.434 | D0J2NK | 0.213 | ||||
ENC004130 | 0.432 | D0R6RC | 0.213 |