Summary

IMPPAT Phytochemical identifier: IMPHY004299

Phytochemical name: Schisantherin B

Synonymous chemical names:
gomisin b

External chemical identifiers:
CID:6438572, ChEMBL:CHEMBL490308, ChEBI:81352, ZINC:ZINC000021992911, FDASRS:97ZTC185XV, MolPort-005-938-575

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@H]1c2cc(OC)c(c(c2-c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C

InChI:
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1

InChIKey:
BKGUPIVDQHHVMV-RZGKOBFOSA-N

DeepSMILES:
C/C=CC=O)O[C@H]cccOC))ccc6-ccC[C@@H][C@]%12C)O))C)))cccc6OC)))OCO5)))))))))OC)))OC)))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3

Scaffold Graph/Node level:
C1CCC2CC3OCOC3CC2C2CCCCC2C1

Scaffold Graph level:
C1CC2CC3CCCCC4CCCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzocyclooctadienes lignans

NP-Likeness score: 2.263

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Chemical structure download