Summary

IMPPAT Phytochemical identifier: IMPHY007323

Phytochemical name: Secoisolariciresinol diglucoside

Synonymous chemical names:
secoisolariciresinol diglucoside

External chemical identifiers:
CID:9917980, ChEMBL:CHEMBL2425486, ZINC:ZINC000067940726, FDASRS:T9281L29MV, SureChEMBL:SCHEMBL16307898, MolPort-020-006-023

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@H]([C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1

InChIKey:
SBVBJPHMDABKJV-PGCJWIIOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@@H][C@@H]Ccccccc6)OC)))O))))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))Ccccccc6)OC)))O)))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC(COC2CCCCO2)C(COC2CCCCO2)Cc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CC(COC2CCCCO2)C(COC2CCCCO2)CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans, Dibenzylbutane lignans

NP-Likeness score: 0.999

---

Chemical structure download