| PUBCHEM ID |
56776253
|
| UNII |
9O2Q20ZHT0
|
| Preferred Term |
CYANIDIN 3-XYLOSYL(FERULOYLGLUCOSYL)GALACTOSIDE
|
| CAS |
142561-99-7
|
| INCHIKEY |
MUQNMJSHMPEZCV-JHCRVGSQSA-O
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc(/C=C/C(OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1OC[C@@H]([C@H]([C@H]([C@@H]1O[C@H]([C@H]([C@@H]2O)O)OC[C@@H]2O)O)O)O[C@@H]1Oc(c(-c(cc1)cc(O)c1O)oc1cc(O)c2)cc1c2O)=O)cc1)c1O
|
| Total Surface Area |
624,12
|
| Relative PSA |
0,44455
|
| TPSA |
367,04
|
| cLogS |
-4,341
|
| MW |
919,812
|
| cLogP |
-0,8101
|
| H-Acceptors |
23
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-7,2241
|
| DrugScore |
0,208556278415548
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4223
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1212
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9613
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6989
|
| Carcinogenicity (Three-class) |
Non-required
|
