Summary

IMPPAT Phytochemical identifier: IMPHY014157

Phytochemical name: Carumbelloside II

Synonymous chemical names:
carumbelloside ii

External chemical identifiers:
CID:10074476, ZINC:ZINC000255243563

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H42O8/c1-14(29)17-8-11-27(33)19-5-4-15-12-16(6-9-25(15,2)18(19)7-10-26(17,27)3)34-24-23(32)22(31)21(30)20(13-28)35-24/h4,16-24,28,30-33H,5-13H2,1-3H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1

InChIKey:
NDZKMEYKZILSFC-PZROBURKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.8

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Chemical structure download