Summary

IMPPAT Phytochemical identifier: IMPHY001646

Phytochemical name: Incanumine

Synonymous chemical names:
incanumine

External chemical identifiers:
CID:159581

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CN3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)OC1OCC(C(C1O)O)O)OC1OCC(C(C1O)O)O)O

InChI:
InChI=1S/C49H79NO19/c1-20-8-13-49(50-16-20)21(2)32-30(69-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,32)5)64-46-39(60)42(68-44-37(58)34(55)29(53)19-62-44)41(31(17-51)65-46)67-45-38(59)35(56)40(22(3)63-45)66-43-36(57)33(54)28(52)18-61-43/h6,20-22,24-46,50-60H,7-19H2,1-5H3

InChIKey:
JUIQDBJRSFBVFU-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCN6))C))))))))))C))))))))C6))C))))))CCC6OCOCC)CCC6O))O))OCOCCCC6O))O))O))))))))))))OCOCCCC6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CC(OC7CCCCO7)C(OC7CCC(OC8CCCCO8)CO7)CO6)CC5CCC34)O2)NC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCCC3)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: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.163

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Chemical structure download