Summary

IMPPAT Phytochemical identifier: IMPHY012843

Phytochemical name: Scirpusin B

Synonymous chemical names:
scirpusin b

External chemical identifiers:
CID:5458999, ChEMBL:CHEMBL514088, SureChEMBL:SCHEMBL15440888

---

Chemical structure information

SMILES:
Oc1cc(/C=C/c2ccc(c(c2)O)O)c2c(c1)OC(C2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+

InChIKey:
MTYSFTYBAMMIGE-HNQUOIGGSA-N

DeepSMILES:
Occc/C=C/cccccc6)O))O)))))))ccc6)OCC5cccO)ccc6)O)))))))cccccc6)O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C23)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C23)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Oligomeric stibenes

NP-Likeness score: 1.443

---

Chemical structure download