Summary

IMPPAT Phytochemical identifier: IMPHY014183

Phytochemical name: Carumbelloside V

Synonymous chemical names:
carumbelloside v

External chemical identifiers:
CID:10606060

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Chemical structure information

SMILES:
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3OC(=O)c3ccccc3)O)O)C)C)C2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C54H74O19/c1-27(67-51-46(41(59)38(56)36(25-55)70-51)72-48(63)30-14-10-7-11-15-30)33-20-23-54(64)35-17-16-31-24-32(18-21-52(31,3)34(35)19-22-53(33,54)4)69-50-43(61)45(65-5)44(28(2)68-50)73-49-42(60)40(58)39(57)37(71-49)26-66-47(62)29-12-8-6-9-13-29/h6-16,27-28,32-46,49-51,55-61,64H,17-26H2,1-5H3/t27-,28-,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45-,46-,49+,50+,51-,52+,53-,54+/m1/s1

InChIKey:
LZBRRSILZPHTGY-VMJNRSHZSA-N

DeepSMILES:
CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6OC=O)cccccc6)))))))))O))O))))))C))))))C))))))))C6))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(OC2CCC(OC3CCC4C(=CCC5C4CCC4C(COC6OCCCC6OC(=O)c6ccccc6)CCC45)C3)OC2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2CCC(OC3CCC4C(CCC5C6CCC(COC7OCCCC7OC(O)C7CCCCC7)C6CCC45)C3)OC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2CCC(CC3CCC4C(CCC5C6CCC(CCC7CCCCC7CC(C)C7CCCCC7)C6CCC45)C3)CC2)C1)C1CCCCC1

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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: 1.833

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Chemical structure download