Summary

IMPPAT Phytochemical identifier: IMPHY007928

Phytochemical name: Creticoside E

Synonymous chemical names:
creticoside e

External chemical identifiers:
CID:102239679, ZINC:ZINC000255201922

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(C[C@H]3O)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H42O8/c1-12-13-5-6-17-25(4)9-14(33-23-20(31)19(30)18(29)16(11-27)34-23)8-24(2,3)21(25)15(28)10-26(17,7-13)22(12)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21-,22+,23-,25+,26+/m1/s1

InChIKey:
CFDAEDZLKXQHSQ-RNUQGVEPSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CCC)C)[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6C[C@H]%10O)))[C@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3

Scaffold Graph level:
CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3

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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, Norkaurane diterpenoids

NP-Likeness score: 3.163

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Chemical structure download