Summary

IMPPAT Phytochemical identifier: IMPHY014187

Phytochemical name: Carumbelloside III

Synonymous chemical names:
carumbelloside iii

External chemical identifiers:
CID:10652996, ZINC:ZINC000255287148

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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]3O)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/C40H66O17/c1-17(52-35-30(47)28(45)26(43)24(15-41)55-35)21-10-13-40(50)23-7-6-19-14-20(8-11-38(19,3)22(23)9-12-39(21,40)4)54-37-32(49)34(51-5)33(18(2)53-37)57-36-31(48)29(46)27(44)25(16-42)56-36/h6,17-18,20-37,41-50H,7-16H2,1-5H3/t17-,18-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+/m1/s1

InChIKey:
ZIRUZIJLGKNREM-MHSBJCNDSA-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]6O))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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3C(COC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC32)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: 2.139

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Chemical structure download