Summary

IMPPAT Phytochemical identifier: IMPHY006234

Phytochemical name: Oleonuezhenide

Synonymous chemical names:
oleonuezhenide

External chemical identifiers:
CID:6443262

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(/C/2=CC)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)CC2/C(=CC)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24?,25?,28-,29-,30-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44+,45+,46+,47+,48-/m1/s1

InChIKey:
MFZDFMOKBMJUGB-CWERYYTKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=CC/C/6=CC)))CC=O)OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)CC/C=CC))/[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCC2CCC(OC(=O)CC3C=COC(OC4CCCCO4)C3=C)C(OCCc3ccccc3)O2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCC2CCC(OC(O)CC3CCOC(OC4CCCCO4)C3C)C(OCCC3CCCCC3)O2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCC(CC(C)CC2CCCC(CC3CCCCC3)C2C)C(CCCC2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.29

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Chemical structure download