Summary

IMPPAT Phytochemical identifier: IMPHY000245

Phytochemical name: Cordioside

Synonymous chemical names:
cordioside

External chemical identifiers:
CID:101915817, ZINC:ZINC000238766393

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(O)C(=O)O[C@@H](C[C@]3([C@H]3C2=C(CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H34O12/c1-25-8-15(12-6-7-35-11-12)38-24(32)26(25,33)9-16(18-13(22(31)34-2)4-3-5-14(18)25)36-23-21(30)20(29)19(28)17(10-27)37-23/h6-7,11,14-17,19-21,23,27-30,33H,3-5,8-10H2,1-2H3/t14-,15+,16+,17-,19-,20+,21-,23-,25+,26-/m1/s1

InChIKey:
CJULHZZXTRTMJU-DCUQFIQASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@@]O)C=O)O[C@@H]C[C@]6[C@H]C%10=CCCC6)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1=CCCCC12

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12

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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: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.446

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Chemical structure download