General Information of the Compound
Compound ID
CP0660469
Compound Name
Rutin
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Synonyms
153-18-4
3-Rhamnoglucosylquercetin
3-Rutinosyl quercetin
Bioflavonoid
Birutan
Birutan Forte
Birutin
Eldrin
Globulariacitrin
Globularicitrin
Ilixanthin
Melin
Myrticolorin
Osyritrin
Oxyritin
Paliuroside
Phytomelin
Quercetin 3-O-rutinoside
Quercetin 3-rutinoside
Quercetin rhamnoglucosine
Quercetin-3-rutinoside
Quercetin-3beta-rutinoside
RUTIN
Rutabion
Rutin
Rutin trihydrate
Rutine
Rutinic acid
Rutinion acid
Rutinum
Rutosid
Rutosido
Rutosidum
Rutozyd
Tanrutin
UNII-5G06TVY3R7
Venoruton
Violaquercitrin
rutoside
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Structure
Formula
C27H30O16
Molecular Weight
610.521
Canonical SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
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InChI
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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InChIKey
IKGXIBQEEMLURG-NVPNHPEKSA-N
CAS
115888-40-9
1416-01-9
146525-66-8
158560-09-9
164535-43-7
18449-50-8
48197-72-4
56764-99-9
153-18-4
Physicochemical Property
logP
-1.6871
Rotatable Bonds
6
Heavy Atom Count
43
Polar Areas
269.43
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
16
Complexity
43

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5280805
SID: 12015663
ChEMBL ID
CHEMBL226335
DrugBank ID
DB01698
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04426, Neuromedin-U receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 1200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Rutin )
Drug Name Rutin
Target(s)
Dihydrodiol dehydrogenase type I (AKR1C3)
 Target Info 
Inhibitor