Summary

IMPPAT Phytochemical identifier: IMPHY013196

Phytochemical name: Citroside B

Synonymous chemical names:
citroside a, citroside b

External chemical identifiers:
CID:14312562, ChEMBL:CHEMBL1814429, ChEBI:69850, ZINC:ZINC000031155114

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@]2(C)C[C@@H](O)CC(C2=C=CC(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1

InChIKey:
XTODSGVDHGMKSN-SIEIHWOKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@]C)C[C@@H]O)CCC6=C=CC=O)C)))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)C=C=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1OC1CCCCO1

Scaffold Graph/Node level:
CC1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 2.263

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Chemical structure download