Summary

IMPPAT Phytochemical identifier: IMPHY013103

Phytochemical name: Sequirin C

Synonymous chemical names:
sequirin c

External chemical identifiers:
CID:12315463, ChEMBL:CHEMBL1689216, ChEBI:53644, ZINC:ZINC000014696109, MolPort-039-338-294

---

Chemical structure information

SMILES:
OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O)O

InChI:
InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1

InChIKey:
UWWISKPOVFKUES-SITIDLGXSA-N

DeepSMILES:
OC[C@H][C@H]cccccc6)O))O)))))/C=C/cccccc6))O))))))))O

Functional groups:
CO, c/C=C/C, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)Cc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.624

---

Chemical structure download