Summary

IMPPAT Phytochemical identifier: IMPHY006253

Phytochemical name: Scammonin viii

Synonymous chemical names:
scammonin 8, scammonin viii

External chemical identifiers:
CID:6450151

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Chemical structure information

SMILES:
CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC3C(OC4C(O1)OC(C)C(C4O)O)OC(CO)C(C3O)O)OC(C)C2OC1OC(CO)C(C(C1O)O)OC(=O)/C(=C/C)/C)OC(=O)C(CC)C

InChI:
InChI=1S/C50H84O22/c1-8-11-17-20-29-21-18-15-13-12-14-16-19-22-32(53)67-43-39(70-47-38(59)37(58)40(31(24-52)66-47)68-45(60)25(4)9-2)28(7)63-50(44(43)69-46(61)26(5)10-3)72-42-36(57)34(55)30(23-51)65-49(42)71-41-35(56)33(54)27(6)62-48(41)64-29/h9,26-31,33-44,47-52,54-59H,8,10-24H2,1-7H3/b25-9+

InChIKey:
ATAAFPJNNNHRBG-YCPBAFNGSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCCOCCOCCO%22)OCC)CC6O))O)))))))OCCO))CC6O))O)))))))OCC)C6OCOCCO))CCC6O))O))OC=O)/C=C/C))/C)))))))))))))OC=O)CCC))C

Functional groups:
C/C=C(C)C(=O)OC, CO, COC(C)=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCCCC2CC2CCCCC2CC2CCC(CC3CCCCC3)C(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.756

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Chemical structure download