Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003372

Phytochemical name: Matairesinol

Synonymous chemical names:
Matairesinol, matairesinol, --matairesinol, (-)-matairesinol

External chemical identifiers:
CID:CID_119205, ChEMBL:CHEMBL425148, ChEBI:CHEBI:6698, ZINC:ZINC000001595957, FDASRS:XLW63P8WUA, SureChEMBL:SCHEMBL120499, MolPort-001-742-464

---

Chemical structure information

SMILES:
COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

InChIKey:
MATGKVZWFZHCLI-LSDHHAIUSA-N

DeepSMILES:
COcccccc6O))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O

Functional groups:
cOC, cO, COC(=O)C

Link to spectral information:
MSBNK-NaToxAq-NA001860, MSBNK-NaToxAq-NA001859, MSBNK-NaToxAq-NA001858, MSBNK-NaToxAq-NA001857, MSBNK-NaToxAq-NA001856, MSBNK-NaToxAq-NA001731, MSBNK-NaToxAq-NA001732, MSBNK-NaToxAq-NA001613, MSBNK-NaToxAq-NA001730, MSBNK-NaToxAq-NA001729, MSBNK-NaToxAq-NA001733, MSBNK-NaToxAq-NA001974, MSBNK-NaToxAq-NA001101, MSBNK-NaToxAq-NA001976, MSBNK-NaToxAq-NA001977, MSBNK-NaToxAq-NA001978, MSBNK-NaToxAq-NA002090, MSBNK-NaToxAq-NA002091, MSBNK-NaToxAq-NA002092, MSBNK-NaToxAq-NA002093, MSBNK-NaToxAq-NA002094, MSBNK-Washington_State_Univ-BML82430, MSBNK-Washington_State_Univ-BML82431, MSBNK-NaToxAq-NA001612, MSBNK-NaToxAq-NA001975, MSBNK-NaToxAq-NA001611, MSBNK-NaToxAq-NA001099, MSBNK-NaToxAq-NA001609, MSBNK-NaToxAq-NA000841, MSBNK-NaToxAq-NA000842, MSBNK-NaToxAq-NA000843, MSBNK-NaToxAq-NA000844, MSBNK-NaToxAq-NA000845, MSBNK-NaToxAq-NA001097, MSBNK-NaToxAq-NA001098, MSBNK-Washington_State_Univ-BML82432, MSBNK-NaToxAq-NA001100, MSBNK-NaToxAq-NA001224, MSBNK-NaToxAq-NA001225, MSBNK-NaToxAq-NA001610, MSBNK-NaToxAq-NA001226, MSBNK-NaToxAq-NA001228, MSBNK-NaToxAq-NA001349, MSBNK-NaToxAq-NA001350, MSBNK-NaToxAq-NA001351, MSBNK-NaToxAq-NA001352, MSBNK-NaToxAq-NA001353, MSBNK-NaToxAq-NA001474, MSBNK-NaToxAq-NA001475, MSBNK-NaToxAq-NA001476, MSBNK-NaToxAq-NA001477, MSBNK-NaToxAq-NA001478, MSBNK-NaToxAq-NA001227, MSBNK-Washington_State_Univ-BML82433

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCCCC1

---

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: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.381

---

Chemical structure download