Summary

IMPPAT Phytochemical identifier: IMPHY008519

Phytochemical name: 3-[3,4-dimethoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phe

Synonymous chemical names:
glucostrebloside

External chemical identifiers:
CID:199567

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Chemical structure information

SMILES:
COC1C(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C(C1OC)OC1OC(CO)C(C(C1O)O)O)C

InChI:
InChI=1S/C37H56O15/c1-18-29(52-32-28(43)27(42)26(41)24(15-38)51-32)30(46-3)31(47-4)33(49-18)50-20-5-10-35(17-39)22-6-9-34(2)21(19-13-25(40)48-16-19)8-12-37(34,45)23(22)7-11-36(35,44)14-20/h13,17-18,20-24,26-33,38,41-45H,5-12,14-16H2,1-4H3

InChIKey:
JZEOYNBUBJAENE-UHFFFAOYSA-N

DeepSMILES:
COCCOCCCCCC6)O)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)))))))OCCC6OC)))OCOCCO))CCC6O))O))O)))))))C

Functional groups:
CC1=CC(=O)OC1, CC=O, CO, COC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.756

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Chemical structure download