Preferred name
Corylin
Synonyms
ISOWIGHTEONE ()
P&D ID
PD078543
CAS
53947-92-5
Tags
available
SMILES
CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1
InChI
InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3
InChIkey
PWAACAMQKVIVPZ-UHFFFAOYSA-N
MOL
Corylin
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
2.6491 0.9642 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
2.6491 -0.9642 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
-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 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 1.2990 0.0000 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7500 3.8971 0.0000 C 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
-7.5000 2.5981 0.0000 C 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
-3.0000 2.5981 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
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
8 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 2 1 0
23 6 1 0
19 9 1 0
18 12 1 0
M END
> <ID>
PD078543
> <Name>
Corylin
1
4.23
FABI Enoyl-acyl-carrier protein reductase
0
1
0
1
2011
Isoflavone dimers and other bioactive constituents from the figs of Ficus mucuso.
Bankeu JJ, Khayala R et al. J. Nat. Prod.
3
5
Mcule
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
14
ChEMBL CHEMBL1271888
PubChem 5316097
ZINC ZINC000013408703
BindingDB 50349976
ChemicalBook CB11469852
COCONUT CNP0227402.0
IBM NIH DF33719CEA27766...
LipidMaps LMPK12050033
Mcule MCULE-5058484967
Nikkaji J599.446B
NMRShiftDB 60025755
SureChEMBL SCHEMBL1096083
(calculated by RDKit )
Molecular Weight
320.1
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
1
Rotatable Bonds
1
Ring Count
4
Aromatic Ring Count
3
cLogP
4.35
TPSA
59.67
Fraction CSP3
0.15
Chiral centers
0.0
Largest ring
6.0
QED
0.72
0
No structural alerts detected
(extracted from source data)
Pathway
JAK/STAT Signaling
Stem Cells
Anti-infection
Stem Cell/Wnt
Target
STAT3
antibiotic
STAT
Immunology & Inflammation related