Summary

IMPPAT Phytochemical identifier: IMPHY013311

Phytochemical name: Paniculoside III

Synonymous chemical names:
paniculosides iii

External chemical identifiers:
CID:21593625, ZINC:ZINC000255221709

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@H]3[C@@H](O)C[C@H](C2)C(=C)C4=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H38O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-20,22,27-31H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,22+,24-,25-,26-/m1/s1

InChIKey:
JSKLOHJUYDOADP-DQGZFUNPSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CCC1C3

Scaffold Graph/Node level:
CC1C2CCC3C4CCCC(C(O)OC5CCCCO5)C4CCC3(C2)C1O

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCC2C1CCC13CC(CCC21)C(C)C3C

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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: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.277

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Chemical structure download