Summary

IMPPAT Phytochemical identifier: IMPHY004464

Phytochemical name: Surangin B

Synonymous chemical names:
surangin b

External chemical identifiers:
CID:5321564

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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(OC(=O)C)CC)O)C

InChI:
InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+

InChIKey:
UTENTZJIWUVVPY-GHRIWEEISA-N

DeepSMILES:
CCCC=O)ccO)cC/C=C/CCC=CC)C)))))C))))ccc6oc=O)cc6COC=O)C)))CC)))))))))O))))))C

Functional groups:
C/C=C(/C)C, CC=C(C)C, COC(C)=O, 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: 2.195

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Chemical structure download