Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015783

Phytochemical name: Torvonin A

Synonymous chemical names:
torvonin a (neochlorogenin glycoside), torvonin a, Torvonin A

External chemical identifiers:
CID:CID_131751074, ChEBI:CHEBI:176299

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Chemical structure information

SMILES:
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC(O)C3C(C1CC2)(C)CCC(C3)OC1OC(C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)C

InChI:
InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3

InChIKey:
DRHJMJVSLJEJHE-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC6))OCCC5C))CCC5)CCCO)CCC6CC%10)))C)CCCC6)OCOCC)CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))))))))))C

Functional groups:
COC(C)(C)OC, COC(C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)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: Spirostane steroids

NP-Likeness score: 2.705

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Chemical structure download