Summary

IMPPAT Phytochemical identifier: IMPHY013531

Phytochemical name: kallstroemin D

Synonymous chemical names:
kallstroemin d

External chemical identifiers:
CID:73754998

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Chemical structure information

SMILES:
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)OC1OC(COC2OC(C)C(C(C2OC2(CC(O)C(C(O2)C)O)OC2OC(C)C(C(C2O)O)O)O)O)C(C(C1O)O)O)C

InChI:
InChI=1S/C51H82O20/c1-21-10-15-50(63-19-21)22(2)34-32(69-50)17-30-28-9-8-26-16-27(11-13-48(26,6)29(28)12-14-49(30,34)7)66-45-42(60)40(58)38(56)33(67-45)20-62-47-44(41(59)37(55)24(4)65-47)70-51(18-31(52)35(53)25(5)68-51)71-46-43(61)39(57)36(54)23(3)64-46/h8,21-25,27-47,52-61H,9-20H2,1-7H3

InChIKey:
JXANHBVHGVNOQZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC6))OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCCC6)OCOCCOCOCC)CCC6OCCCO)CCO6)C))O))))OCOCC)CCC6O))O))O)))))))))O))O)))))))CCC6O))O))O)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCC(COC4OCCCC4OC4(OC5CCCCO5)CCCCO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2(OC3CCCOC3OCC3CCCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)O3)CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2(CC3CCCCC3CCC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3)CCCCC2)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: 2.312

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Chemical structure download