Summary

IMPPAT Phytochemical identifier: IMPHY005623

Phytochemical name: Junipercomnoside B

Synonymous chemical names:
junipercomnoside b

External chemical identifiers:
CID:21589938, ZINC:ZINC000255287524

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H44O15/c1-14-23(35)25(37)27(39)32(45-14)44-13-18-17-9-15(5-4-8-43-31-28(40)26(38)24(36)22(12-33)46-31)10-21(42-3)30(17)47-29(18)16-6-7-19(34)20(11-16)41-2/h6-7,9-11,14,18,22-29,31-40H,4-5,8,12-13H2,1-3H3/t14-,18-,22+,23-,24+,25+,26-,27+,28+,29+,31+,32+/m0/s1

InChIKey:
ZPDRCPKBKAFAQJ-HOUMTNNSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCcccOC))ccc6)[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H]O5)cccccc6)OC)))O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Oc3ccc(CCCOC4CCCCO4)cc3C2COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCC(CCCOC4CCCCO4)CC3C2COC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCC3CC(C4CCCCC4)C(CCC4CCCCC4)C3C2)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: 1.804

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Chemical structure download