Summary

IMPPAT Phytochemical identifier: IMPHY005413

Phytochemical name: Myricanol

Synonymous chemical names:
myricanol

External chemical identifiers:
CID:161779, ChEMBL:CHEMBL2152654, ZINC:ZINC000005998680, SureChEMBL:SCHEMBL433314, MolPort-039-052-623

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Chemical structure information

SMILES:
COc1c2-c3cc(CC[C@@H](CCCCc(c2)c(c1OC)O)O)ccc3O

InChI:
InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1

InChIKey:
SBGBAZQAEOWGFT-OAHLLOKOSA-N

DeepSMILES:
COcc-cccCC[C@@H]CCCCcc%13)cc%15OC)))O)))))))O))))ccc6O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)-c1cccc(c1)CCCCCCC2

Scaffold Graph/Node level:
C1CCCC2CCCC(C2)C2CCCC(CCC1)C2

Scaffold Graph level:
C1CCCC2CCCC(C2)C2CCCC(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: 1.61

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Chemical structure download