Summary

IMPPAT Phytochemical identifier: IMPHY014180

Phytochemical name: Carumbelloside IV

Synonymous chemical names:
carumbelloside iv

External chemical identifiers:
CID:10510038, ZINC:ZINC000255271305

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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](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C47H70O18/c1-22(59-44-40(35(53)33(51)31(21-49)63-44)64-41(56)24-9-7-6-8-10-24)27-15-18-47(57)29-12-11-25-19-26(13-16-45(25,3)28(29)14-17-46(27,47)4)61-43-37(55)39(58-5)38(23(2)60-43)65-42-36(54)34(52)32(50)30(20-48)62-42/h6-11,22-23,26-40,42-44,48-55,57H,12-21H2,1-5H3/t22-,23-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45+,46-,47+/m1/s1

InChIKey:
UFVNMTNWYNSHMU-VICMOGGZSA-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]CO))[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(OC1CCCOC1OCC1CCC2C1CCC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3=CCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCOC1OCC1CCC2C1CCC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1CCC1CCC2C1CCC1C3CCC(CC4CCC(CC5CCCCC5)CC4)CC3CCC21)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: 1.972

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Chemical structure download