Summary

IMPPAT Phytochemical identifier: IMPHY000789

Phytochemical name: Meso-dihydroguaiaretic acid

Synonymous chemical names:
meso-dihydroguaiaretic acid

External chemical identifiers:
CID:476856, ChEMBL:CHEMBL430464, ChEBI:68169, ZINC:ZINC000015052537, FDASRS:S81Z40PSJ4, SureChEMBL:SCHEMBL974725

---

Chemical structure information

SMILES:
COc1cc(ccc1O)C[C@H]([C@H](Cc1ccc(c(c1)OC)O)C)C

InChI:
InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+

InChIKey:
ADFOLUXMYYCTRR-OKILXGFUSA-N

DeepSMILES:
COcccccc6O))))C[C@H][C@H]Ccccccc6)OC)))O))))))C))C

Functional groups:
cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 0.573

---

Chemical structure download