Summary

IMPPAT Phytochemical identifier: IMPHY005302

Phytochemical name: Cassiaside

Synonymous chemical names:
cassiaside

External chemical identifiers:
CID:164146, ChEBI:168433, ZINC:ZINC000006069586, MolPort-027-836-937

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cccc3c2c(O)c2c(c3)oc(cc2=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1

InChIKey:
SBVZTBIAKFTNIJ-CZNQJBLBSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6cO)ccc6)occc6=O)))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3cccc(OC4CCCCO4)c3cc12

Scaffold Graph/Node level:
OC1CCOC2CC3CCCC(OC4CCCCO4)C3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCC(CC4CCCCC4)C3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

ClassyFire Subclass: Naphthopyranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.073

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Chemical structure download