Summary

IMPPAT Phytochemical identifier: IMPHY010443

Phytochemical name: (E)-4-[3-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one

Synonymous chemical names:
sonchuionoside c

External chemical identifiers:
CID:15628144

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC(C)(C)C(=C(C2O)C)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12?,13-,14?,15-,16+,17-,18-/m1/s1

InChIKey:
BLQCWBCWZFDGBW-FYPWDEGBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCC)C)C=CC6O))C))/C=C/C=O)C)))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

---

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: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 2.444

---

Chemical structure download