Summary

IMPPAT Phytochemical identifier: IMPHY013385

Phytochemical name: Dichotosin

Synonymous chemical names:
dichotosin

External chemical identifiers:
CID:44257198, ChEBI:166616

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(OC)cc3c2CC[C@H](O3)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H28O9/c1-28-13-5-3-12(4-6-13)16-8-7-15-17(30-16)9-14(29-2)10-18(15)31-23-22(27)21(26)20(25)19(11-24)32-23/h3-6,9-10,16,19-27H,7-8,11H2,1-2H3/t16-,19?,20+,21-,22?,23+/m0/s1

InChIKey:
MPDDNOZYQCUCDA-VXRMHVKASA-N

DeepSMILES:
OCCO[C@@H]OcccOC))ccc6CC[C@H]O6)cccccc6))OC))))))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans

NP-Likeness score: 1.618

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Chemical structure download