Summary

IMPPAT Phytochemical identifier: IMPHY005294

Phytochemical name: Digalonin

Synonymous chemical names:
digalonin

External chemical identifiers:
CID:184971

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2C(O)C2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O

InChI:
InChI=1S/C56H92O28/c1-20-7-12-56(74-18-20)21(2)31-45(84-56)37(66)32-24-6-5-22-13-23(8-10-54(22,3)25(24)9-11-55(31,32)4)75-50-42(71)39(68)44(30(17-60)79-50)80-53-48(47(36(65)29(16-59)78-53)82-49-40(69)33(62)26(61)19-73-49)83-52-43(72)46(35(64)28(15-58)77-52)81-51-41(70)38(67)34(63)27(14-57)76-51/h20-53,57-72H,5-19H2,1-4H3

InChIKey:
AGVYYJNBERMZEI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6)CCCC6CCCC6CO)CC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCCC3CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2)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: 1.778

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Chemical structure download