Summary

IMPPAT Phytochemical identifier: IMPHY010907

Phytochemical name: Lansinoside B

Synonymous chemical names:
lansinoside b, lansioside b

External chemical identifiers:
CID:21634997, ZINC:ZINC000255225726, SureChEMBL:SCHEMBL9618340

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCC(=C)[C@@H]3CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39)/t23-,24-,25-,26+,27-,28-,30+,31-,32+,33-,35-,36+/m0/s1

InChIKey:
LESZSAQXPRFCAF-LMHKROJUSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CCC=C)[C@@H]6CC[C@H]C=CC[C@H][C@]6C)CCC=O)O)))))C=C)C)))))C))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(OC3CCCCO3)CCC2C1CCC1C=CCCC1

Scaffold Graph/Node level:
CC1CCC2CC(OC3CCCCO3)CCC2C1CCC1CCCCC1

Scaffold Graph level:
CC1CCC2CC(CC3CCCCC3)CCC2C1CCC1CCCCC1

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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: Triterpenoids

NP Classifier Class: Onocerane triterpenoids

NP-Likeness score: 2.962

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Chemical structure download