Preferred name
Kaempferol-3-glucuronide
Synonyms
Kaempferol-3-O-glucuronide ()
Kaempferol 3-O-β-D-glucuronide ()
Kaempferol 3-glucuronide ()
P&D ID
PD156567
CAS
22688-78-4
Tags
available
Structure
SMILES
O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
InChI
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)
InChIkey
FNTJVYCFNVUBOL-UHFFFAOYSA-N
MOL
Kaempferol-3-glucuronide
RDKit 2D
33 36 0 0 0 0 0 0 0 0999 V2000
-7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
9 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
26 27 2 0
6 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 4 1 0
26 8 1 0
16 10 1 0
25 18 1 0
M END
> <ID>
PD156567
> <Name>
Kaempferol-3-glucuronide
0
0
0
4
Cayman Chemical Bioactives
MedChem Express Bioactive Compound Library
24
ZINC ZINC000031155995
ACToR 22688-78-4
Brenda 39199
ChEBI 75721
COCONUT CNP0263661.1
CompTox DTXSID90415745
HMDB HMDB0029500
LipidMaps LMPK12111843
MetaboLights MTBLC75721
Nikkaji J94.446G
PubChem TPS 135675145
SureChEMBL SCHEMBL1280014
(calculated by RDKit )
Molecular Weight
462.08
Hydrogen Bond Acceptors
11
Hydrogen Bond Donors
7
Rotatable Bonds
4
Ring Count
4
Aromatic Ring Count
3
cLogP
-0.15
TPSA
207.35
Fraction CSP3
0.24
Chiral centers
5.0
Largest ring
6.0
QED
0.27
0
No structural alerts detected
(extracted from source data)
Pathway
Immunology/Inflammation
Target
Interleukin Related
