Summary

IMPPAT Phytochemical identifier: IMPHY004012

Phytochemical name: Veraguensin

Synonymous chemical names:
(+)-veraguensin, veraguensin

External chemical identifiers:
CID:443026, ChEMBL:CHEMBL4102990, ChEBI:69669, ZINC:ZINC000017836230, SureChEMBL:SCHEMBL9425732, MolPort-046-934-257

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Chemical structure information

SMILES:
COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1

InChIKey:
JLJAVUZBHSLLJL-GKHNXXNSSA-N

DeepSMILES:
COcccccc6OC)))))[C@@H]O[C@@H][C@H][C@@H]5C))C))cccccc6)OC)))OC

Functional groups:
COC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC(c3ccccc3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC(C3CCCCC3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 0.672

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Chemical structure download