NARCISSIN

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII N4AX11L1TF
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UIDGLYUNOUKLBM-GEBJFKNCSA-N
Smiles COc1cc(ccc1O)C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c5c(O)cc(O)cc5O2
InChI
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32O16
Molecular Weight 624.54
AlogP -0.93
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 254.51
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL258394
FDA SRS N4AX11L1TF
SureChEMBL SCHEMBL7167500
CONTENTS