Summary

IMPPAT Phytochemical identifier: IMPHY011177

Phytochemical name: Surangin C

Synonymous chemical names:
surangin c

External chemical identifiers:
CID:5386468, ChEMBL:CHEMBL1974423

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Chemical structure information

SMILES:
CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)C)c(c2c1oc(=O)cc2C(CC)O)O)C

InChI:
InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+

InChIKey:
PVNISOOZUQFLJH-FOWTUZBSSA-N

DeepSMILES:
CCCC=O)ccO)cC/C=C/CCC=CC)C)))))C))))ccc6oc=O)cc6CCC))O))))))))O))))))C

Functional groups:
C/C=C(/C)C, CC=C(C)C, CO, c=O, cC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.214

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Chemical structure download