Summary

IMPPAT Phytochemical identifier: IMPHY006205

Phytochemical name: Nuezhenide

Synonymous chemical names:
nuezhenide

External chemical identifiers:
CID:6440999, ChEMBL:CHEMBL1076818

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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)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1

InChIKey:
STKUCSFEBXPTAY-YTECAPLWSA-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))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, 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)OCC2CCCC(OCCc3ccccc3)O2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCC2CCCC(OCCC3CCCCC3)O2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCC(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: 1.765

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Chemical structure download