Summary

IMPPAT Phytochemical identifier: IMPHY013990

Phytochemical name: Schisanwilsonin N

Synonymous chemical names:
heteroclitin b, heteroclitin c

External chemical identifiers:
CID:558337

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Chemical structure information

SMILES:
CC=C(C(=O)OC1C(C)C(C)Cc2c(-c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)C

InChI:
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3

InChIKey:
PZUDCPSZWPLXKT-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)OCCC)CC)Ccc-cc8ccOCOc5c9OC)))))))))))cOC))ccc6)OC)))OC))))))))))))C

Functional groups:
CC=C(C)C(=O)OC, 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: 2.149

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Chemical structure download