Summary

IMPPAT Phytochemical identifier: IMPHY002843

Phytochemical name: Ceposide D

Synonymous chemical names:
ceposide d

External chemical identifiers:
CID:14283960

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Chemical structure information

SMILES:
OCC1OC(OC2C(C)OC(C(C2O)O)OC2C(OCC(C2O)O)OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C56H90O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-52-47(35(61)29(60)20-71-52)80-49-44(70)41(67)45(23(3)73-49)78-53-48(81-51-43(69)40(66)37(63)32(17-58)76-51)46(38(64)33(18-59)77-53)79-50-42(68)39(65)36(62)31(16-57)75-50/h6,21-23,25-53,57-70H,7-20H2,1-5H3

InChIKey:
ZMXQNYSKYBAHKJ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))))))))))CCC6O))OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))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(OC3OCCCC3OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC(CC4CCCCC4CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)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: 2.003

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Chemical structure download