Summary

IMPPAT Phytochemical identifier: IMPHY009272

Phytochemical name: Orthenthose

Synonymous chemical names:
orthenthose

External chemical identifiers:
CID:102145335

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Chemical structure information

SMILES:
CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1[C@@H](OC)C[C@@H](O[C@H]1C)O

InChI:
InChI=1S/C28H50O13/c1-13-25(30)17(31-5)10-22(36-13)39-27-15(3)38-24(12-19(27)33-7)41-28-16(4)37-23(11-20(28)34-8)40-26-14(2)35-21(29)9-18(26)32-6/h13-30H,9-12H2,1-8H3/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-/m0/s1

InChIKey:
SVICIRIKJUYFAG-CMBLWHRASA-N

DeepSMILES:
CO[C@H]C[C@@H]O[C@H][C@@H]6O[C@H]C[C@H]OC))[C@H][C@@H]O6)C))O[C@H]C[C@H]OC))[C@H][C@@H]O6)C))O))))))))))))C)))O[C@@H][C@@H]OC))C[C@@H]O[C@H]6C)))O

Functional groups:
CO, COC, C[C@@H](OC)OC, C[C@H](O)OC, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)CC1

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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: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Polysaccharides

NP-Likeness score: 1.239

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Chemical structure download