Summary

IMPPAT Phytochemical identifier: IMPHY001986

Phytochemical name: Artonin B

Synonymous chemical names:
artonin b

External chemical identifiers:
CID:11964501, ChEMBL:CHEMBL462877, ChEBI:175846

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1-c3c(O)cc(c(c3C(Cc1c2=O)C(=C)C)O)O)O)C

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

InChIKey:
IGNKZOMBJGAKHN-UHFFFAOYSA-N

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

Functional groups:
C=C(C)C, 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)-c1ccccc1CC2

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC2C3CCCCC3CCC12

Scaffold Graph level:
CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12

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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: 3.036

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Chemical structure download