Summary

IMPPAT Phytochemical identifier: IMPHY001629

Phytochemical name: Artomunoxanthentrione

Synonymous chemical names:
artomunoxanthentrione

External chemical identifiers:
CID:15725888, ZINC:ZINC000013373225

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c(cc1c2oc2c3C=CC(Oc3cc(c2c1=O)O)(C)C)C(=C)C

InChI:
InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3

InChIKey:
HYOUKKTWDGSFHB-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cccc6occC=CCOc6ccc%10c%14=O)))O)))))C)C))))))))))C=C)C

Functional groups:
COC1=CC(=O)ccC1=O, c=O, cC(=C)C, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2c1ccc1c(=O)c3ccc4c(c3oc21)C=CCO4

Scaffold Graph/Node level:
OC1CCC(O)C2C1CCC1C(O)C3CCC4OCCCC4C3OC12

Scaffold Graph level:
CC1CCC(C)C2C1CCC1C(C)C3CCC4CCCCC4C3CC12

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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: 2.548

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Chemical structure download