Summary

IMPPAT Phytochemical identifier: IMPHY012943

Phytochemical name: Scammonin

Synonymous chemical names:
scammonin 1, scammonin 7, scammonin vii

External chemical identifiers:
CID:6444009

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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(C)C(C(C1O)O)OC(=O)/C(=C/C)/C)OC(=O)C(CC)C

InChI:
InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+

InChIKey:
DGRGOOVTCYVEDQ-KIBLKLHPSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCCOCCOCCO%22)OCC)CC6O))O)))))))OCCO))CC6O))O)))))))OCC)C6OCOCC)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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.747

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Chemical structure download