Summary

IMPPAT Phytochemical identifier: IMPHY001753

Phytochemical name: Graecunin E

Synonymous chemical names:
graecunin e

External chemical identifiers:
CID:156783

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Chemical structure information

SMILES:
OCC1OC(OC2C(OCC3OC(OC4CCC5(C(=CCC6C5CCC5(C6CC6C5C(C)C5(O6)CCC(CO5)C)C)C4)C)C(C(C3O)O)O)OC(C(C2O)O)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C51H82O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-45-40(61)37(58)35(56)31(70-45)19-64-48-44(38(59)33(54)22(3)66-48)72-47-42(63)39(60)43(30(17-53)69-47)71-46-41(62)36(57)34(55)29(16-52)68-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3

InChIKey:
QBFOXISCLSPTBT-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))OCCC6O))O))C))))))CCC6OCOCCO))CCC6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCC(COC4OCCCC4OC4CCC(OC5CCCCO5)CO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCCOC3OCC3CCCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)O3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCCC3CCC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3)CC2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.262

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Chemical structure download