Summary

IMPPAT Phytochemical identifier: IMPHY005209

Phytochemical name: Hydrangenoside G

Synonymous chemical names:
hydrangenoside g

External chemical identifiers:
CID:21595229, ZINC:ZINC000113803551, SureChEMBL:SCHEMBL424039

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Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C([C@H]1C/C=C/C(=O)C[C@H](CCc1ccc(cc1)O)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(6-4-5-18(32)13-19(33)12-9-16-7-10-17(31)11-8-16)22(27(37)38-2)15-39-28(20)41-29-26(36)25(35)24(34)23(14-30)40-29/h3-5,7-8,10-11,15,19-21,23-26,28-31,33-36H,1,6,9,12-14H2,2H3/b5-4+/t19-,20+,21-,23+,24+,25-,26+,28-,29-/m0/s1

InChIKey:
NWLTWEREKLWUDW-GOHUPNRHSA-N

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

Functional groups:
C/C=C/C(C)=O, C=CC, CO, 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=C(C=CCC1C=COC(OC2CCCCO2)C1)CCCCc1ccccc1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCCC1CCOC(OC2CCCCO2)C1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCCC1CCCC(CC2CCCCC2)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: 2.404

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Chemical structure download