Summary

IMPPAT Phytochemical identifier: IMPHY008942

Phytochemical name: Citrusin A

Synonymous chemical names:
citrusin a

External chemical identifiers:
CID:101601468, ChEBI:175979

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Chemical structure information

SMILES:
OC/C=C/c1ccc(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/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20?,21-,22?,23-,24+,25-,26-/m1/s1

InChIKey:
WHKMPWQXESJAPI-DTFCWUHSSA-N

DeepSMILES:
OC/C=C/cccccc6)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: 1.681

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Chemical structure download