Summary

IMPPAT Phytochemical identifier: IMPHY000872

Phytochemical name: Ajugose

Synonymous chemical names:
ajugose

External chemical identifiers:
CID:441421, ChEBI:28554, ZINC:ZINC000255243022

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Chemical structure information

SMILES:
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1

InChIKey:
NCIHJQNXRKJRMJ-HKJJPIHFSA-N

DeepSMILES:
OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCC(CCC4CCCC(CCC5CCCC(CC6CCCC6)C5)C4)C3)C2)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: 0.897

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Chemical structure download