Preferred name
Neohesperidin
Synonyms
P&D ID
PD045478
CAS
13241-33-3
Tags
available
SMILES
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O
InChI
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
InChIkey
ARGKVCXINMKCAZ-UHFFFAOYSA-N
MOL
Neohesperidin
RDKit 2D
43 47 0 0 0 0 0 0 0 0999 V2000
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 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 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 -2.5981 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 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 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 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
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 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
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 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 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
15 38 1 0
38 39 2 0
39 40 1 0
6 41 1 0
41 42 2 0
42 43 1 0
42 3 1 0
40 7 1 0
39 11 1 0
26 17 1 0
36 28 1 0
M END
> <ID>
PD045478
> <Name>
Neohesperidin
0
0
0
1
Other bioactive compounds
2
Mcule
15
ChEMBL CHEMBL4297019
PubChem 232990
ACToR 13241-33-3
ChEBI 192003
ChemSpider 203119
eMolecules 31661249
IBM NIH E901338090591E5...
Mcule MCULE-4437868251
NMRShiftDB 60015854
Reactome 203119
SureChEMBL SCHEMBL13991134
(calculated by RDKit )
Molecular Weight
610.19
Hydrogen Bond Acceptors
15
Hydrogen Bond Donors
8
Rotatable Bonds
7
Ring Count
5
Aromatic Ring Count
2
cLogP
-1.16
TPSA
234.29
Fraction CSP3
0.54
Chiral centers
11.0
Largest ring
6.0
QED
0.18
0
No structural alerts detected
(extracted from source data)