Summary

IMPPAT Phytochemical identifier: IMPHY007939

Phytochemical name: Ellipticoside

Synonymous chemical names:
ellipticoside

External chemical identifiers:
CID:14539320, ZINC:ZINC000238772635

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Chemical structure information

SMILES:
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc1c(c2=O)c(OC)cc(c1)OC

InChI:
InChI=1S/C27H32O15/c1-35-10-4-13(37-3)18-14(5-10)40-15-6-11(36-2)7-16(19(15)22(18)31)41-27-25(34)23(32)21(30)17(42-27)9-39-26-24(33)20(29)12(28)8-38-26/h4-7,12,17,20-21,23-30,32-34H,8-9H2,1-3H3/t12-,17-,20+,21-,23+,24-,25-,26+,27-/m1/s1

InChIKey:
OGLPIRORSJERDB-LEUKHICBSA-N

DeepSMILES:
COcccO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)occc6=O))cOC))ccc6)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.602

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Chemical structure download