Summary

IMPPAT Phytochemical identifier: IMPHY000427

Phytochemical name: Rotundioside E

Synonymous chemical names:
rotundioside e

External chemical identifiers:
CID:101093903, ZINC:ZINC000255219393

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C48H78O16/c1-22-31(52)34(55)37(58)40(59-22)63-39-36(57)33(54)26(20-49)61-42(39)64-38-35(56)32(53)23(2)60-41(38)62-30-13-14-45(7)27(44(30,5)6)12-15-46(8)28(45)11-10-24-25-18-43(3,4)16-17-48(25,21-50)29(51)19-47(24,46)9/h10-11,22-23,26-42,49-58H,12-21H2,1-9H3/t22-,23+,26+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,45-,46+,47+,48+/m0/s1

InChIKey:
IFHVGHIPUAYRLB-GZMXBYGBSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))O))C)))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3CCC2C2CCC3CCCCC3=C12

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1

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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: Oleanane triterpenoids

NP-Likeness score: 2.621

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Chemical structure download