Summary

IMPPAT Phytochemical identifier: IMPHY005622

Phytochemical name: Junipercomnoside A

Synonymous chemical names:
junipercomnoside a

External chemical identifiers:
CID:21589937

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Chemical structure information

SMILES:
OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C24H30O10/c1-31-19-9-13(4-5-18(19)33-24-21(30)20(29)17(28)11-32-24)22-15(10-26)14-7-12(3-2-6-25)8-16(27)23(14)34-22/h4-5,7-9,15,17,20-22,24-30H,2-3,6,10-11H2,1H3/t15-,17+,20-,21+,22+,24-/m0/s1

InChIKey:
QDWGYCCSJIYJAE-MIUOABQOSA-N

DeepSMILES:
OCCCccc[C@H]CO))[C@H]Oc5cc9)O))))cccccc6)OC)))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC(c1ccc(OC3CCCCO3)cc1)O2

Scaffold Graph/Node level:
C1CCC(OC2CCC(C3CC4CCCCC4O3)CC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CC4CCCCC4C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 2.018

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Chemical structure download