Summary

IMPPAT Phytochemical identifier: IMPHY001156

Phytochemical name: Orcinol gentiobioside

Synonymous chemical names:
anacardoside

External chemical identifiers:
CID:10411370, ZINC:ZINC000070455461, MolPort-039-339-089

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc(c3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H28O12/c1-7-2-8(21)4-9(3-7)29-19-17(27)15(25)13(23)11(31-19)6-28-18-16(26)14(24)12(22)10(5-20)30-18/h2-4,10-27H,5-6H2,1H3/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1

InChIKey:
XZPNBJLXZMBECP-SKYGPZSASA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccC)ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.75

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Chemical structure download