Summary

IMPPAT Phytochemical identifier: IMPHY002554

Phytochemical name: artonin A

Synonymous chemical names:
artonin a

External chemical identifiers:
CID:14557102, ChEMBL:CHEMBL516550, ChEBI:175845

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1-c3c(O)cc(c4c3C(Cc1c2=O)C(O4)(C)C)O)O)C

InChI:
InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3

InChIKey:
CYONWSIQFYQFOS-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10oc-ccO)cccc6CCc%10c%14=O))))CO5)C)C)))))O)))))))))O)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1cccc3c1C(CO3)C2

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC2C1CC1COC3CCCC2C13

Scaffold Graph level:
CC1C2CC3CCCCC3CC2CC2C1CC1CCC3CCCC2C31

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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: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 3.125

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Chemical structure download