Summary

IMPPAT Phytochemical identifier: IMPHY010338

Phytochemical name: methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-4-oxooxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Synonymous chemical names:
hydrangenoside c

External chemical identifiers:
CID:102403103, ZINC:ZINC000238733681

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Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1CC(=O)C[C@@H](O1)CCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C29H38O12/c1-3-20-21(12-19-11-17(32)10-18(39-19)9-6-15-4-7-16(31)8-5-15)22(27(36)37-2)14-38-28(20)41-29-26(35)25(34)24(33)23(13-30)40-29/h3-5,7-8,14,18-21,23-26,28-31,33-35H,1,6,9-13H2,2H3/t18-,19+,20+,21-,23+,24+,25-,26+,28-,29-/m0/s1

InChIKey:
GGNFGJZLCXTJLH-WDAFDEKWSA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6C[C@H]CC=O)C[C@@H]O6)CCcccccc6))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, CC(C)=O, CO, COC, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(CCc2ccccc2)OC(CC2C=COC(OC3CCCCO3)C2)C1

Scaffold Graph/Node level:
OC1CC(CCC2CCCCC2)OC(CC2CCOC(OC3CCCCO3)C2)C1

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC(CC2CCCC(CC3CCCCC3)C2)C1

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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: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 2.269

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Chemical structure download