Summary

IMPPAT Phytochemical identifier: IMPHY006779

Phytochemical name: Lansioside A

Synonymous chemical names:
lansioside a

External chemical identifiers:
CID:21634995, ChEBI:66545, ZINC:ZINC000096085625, SureChEMBL:SCHEMBL7147620

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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)NC(=O)C

InChI:
InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)/t25-,26-,27-,28+,29-,30-,32+,33+,34+,35-,37-,38+/m0/s1

InChIKey:
DPUBTAIUQYXFDA-RAWPCXBLSA-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))NC=O)C

Functional groups:
C=C(C)C, CC(=O)NC, 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: 2.619

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Chemical structure download