Summary

IMPPAT Phytochemical identifier: IMPHY007686

Phytochemical name: Aviculin

Synonymous chemical names:
aviculin

External chemical identifiers:
CID:10391477, ChEMBL:CHEMBL2332673, ZINC:ZINC000095586842

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Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C26H34O10/c1-12-23(30)24(31)25(32)26(36-12)35-11-17-15(10-27)6-14-8-21(34-3)19(29)9-16(14)22(17)13-4-5-18(28)20(7-13)33-2/h4-5,7-9,12,15,17,22-32H,6,10-11H2,1-3H3/t12-,15-,17-,22-,23-,24+,25+,26+/m0/s1

InChIKey:
FPJFPMQEUVMUKU-CDDCGRQRSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))cccccc6)OC)))O))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2c3ccccc3CCC2COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2C(COC3CCCCO3)CCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CCC2CCC3CCCCC3C2C2CCCCC2)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: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 2.122

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Chemical structure download