Summary

IMPPAT Phytochemical identifier: IMPHY002226

Phytochemical name: methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]

Synonymous chemical names:
neonuezhenide

External chemical identifiers:
CID:101720830, ZINC:ZINC000255220050

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)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/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1

InChIKey:
IQOYABZSYGZAAQ-OEUACMKRSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=CC)))CC=O)OC[C@H]O[C@@H]OCCcccccc6)O))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: 1.831

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Chemical structure download