Summary

IMPPAT Phytochemical identifier: IMPHY005727

Phytochemical name: Dtxsid40911449

Synonymous chemical names:
gitostin

External chemical identifiers:
CID:202540

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Chemical structure information

SMILES:
COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)O)C)C)OC(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)C

InChI:
InChI=1S/C42H66O19/c1-17-34(60-38-32(51)30(49)35(25(15-44)59-38)61-37-31(50)29(48)28(47)24(14-43)58-37)36(54-4)33(52)39(56-17)57-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(46)55-16-18)23(45)13-42(22,41)53/h11,17,19-25,27-39,43-45,47-53H,5-10,12-16H2,1-4H3

InChIKey:
QCLOKNWFEAWYLG-UHFFFAOYSA-N

DeepSMILES:
COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5))))))O))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))OCOCCO))CCC6O))O))O))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)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: 2.392

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Chemical structure download