Summary

IMPPAT Phytochemical identifier: IMPHY002047

Phytochemical name: (2S,3R,4S,5S,6R)-2-[4-[1,3-Dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
citrusin b

External chemical identifiers:
CID:11972318, SureChEMBL:SCHEMBL7641595

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Chemical structure information

SMILES:
OC/C=C/c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO

InChI:
InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20?,21-,22?,23-,24+,25-,27-/m1/s1

InChIKey:
XMGKCJUCYBLMBY-ONCYFVLKSA-N

DeepSMILES:
OC/C=C/cccOC))ccc6)OC)))OCCcccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OCCc2ccc(OC3CCCCO3)cc2)cc1

Scaffold Graph/Node level:
C1CCC(OCCC2CCC(OC3CCCCO3)CC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCC(CC3CCCCC3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.708

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Chemical structure download