Summary

IMPPAT Phytochemical identifier: IMPHY007927

Phytochemical name: (2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13S,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
creticoside c

External chemical identifiers:
CID:102004466, ZINC:ZINC000252498631, MolPort-039-052-545

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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[C@@]4(C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H44O8/c1-23(2)8-14(33-22-20(31)19(30)18(29)16(11-27)34-22)9-24(3)17-6-5-13-7-26(17,12-25(13,4)32)10-15(28)21(23)24/h13-22,27-32H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+/m0/s1

InChIKey:
RGKNTHMUHXNDHJ-LDZVEOMASA-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[C@@]5C)O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC3CCC45CCC(CCC4C3C2)C5)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC3CCC45CCC(CCC4C3C2)C5)OC1

Scaffold Graph level:
C1CCC(CC2CCC3CCC45CCC(CCC4C3C2)C5)CC1

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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: 3.089

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Chemical structure download