General
Preferred name
Neohesperidin
Synonyms
P&D ID
PD045478
CAS
13241-33-3
Tags
available
Structure
Neohesperidin
RO5
MW
610.19
HBA
15
HBD
8
RB
7
LOGP
-1.16
2
1
0
0
Structure formats
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
Protein targets
0
Target pathways
0
References
0
Compound Sets
1
Other bioactive compounds
External IDs
15
Properties
(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
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Source data