Summary

IMPPAT Phytochemical identifier: IMPHY004454

Phytochemical name: Sibiricaphenone

Synonymous chemical names:
sibiricaphenone

External chemical identifiers:
CID:5321295, ZINC:ZINC000070457464

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C20H28O11/c1-8(22)10-3-5-11(6-4-10)29-20-18(16(26)14(24)12(7-21)30-20)31-19-17(27)15(25)13(23)9(2)28-19/h3-6,9,12-21,23-27H,7H2,1-2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1

InChIKey:
FOOOHAFYCMYYBP-QLDOSHOCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))C=O)C)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2OCCCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2OCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCCC2)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-Likeness score: 1.782

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Chemical structure download