Summary

IMPPAT Phytochemical identifier: IMPHY008379

Phytochemical name: (+)-S-Myricanol glucoside

Synonymous chemical names:
myricanol glucoside

External chemical identifiers:
CID:14059610, ChEBI:169120

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Chemical structure information

SMILES:
OCC1OC(Oc2c3CCCCC(O)CCc4cc(-c(c3)c(c2OC)OC)c(O)cc4)C(C(C1O)O)O

InChI:
InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3

InChIKey:
NPSYWDNXSMBWKP-UHFFFAOYSA-N

DeepSMILES:
OCCOCOccCCCCCO)CCccc-cc%13)cc%15OC)))OC))))cO)cc6))))))))))))))))CCC6O))O))O

Functional groups:
CO, cO, cOC, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)-c1ccc(OC3CCCCO3)c(c1)CCCCCCC2

Scaffold Graph/Node level:
C1CCCC2CCCC(C2)C2CCC(OC3CCCCO3)C(CCC1)C2

Scaffold Graph level:
C1CCCC2CCCC(C2)C2CCC(CC3CCCCC3)C(CCC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Cyclic diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Biaryl type diarylheptanoids

NP-Likeness score: 1.859

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Chemical structure download