Summary

IMPPAT Phytochemical identifier: IMPHY000867

Phytochemical name: Artonin O

Synonymous chemical names:
artonin o

External chemical identifiers:
CID:46887814

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Chemical structure information

SMILES:
CC(=CCC1=C(O)C2=C(C(=O)C1=O)[C@H](Cc1c2oc2cc(O)c(c(c2c1=O)O)CC=C(C)C)C(=C)C)C

InChI:
InChI=1S/C30H30O7/c1-13(2)7-9-16-20(31)12-21-23(25(16)32)27(34)19-11-18(15(5)6)22-24(30(19)37-21)26(33)17(10-8-14(3)4)28(35)29(22)36/h7-8,12,18,31-33H,5,9-11H2,1-4,6H3/t18-/m1/s1

InChIKey:
RITJEVMEGJQWAA-GOSISDBHSA-N

DeepSMILES:
CC=CCC=CO)C=CC=O)C6=O)))[C@H]Ccc6occcO)ccc6c%10=O)))O))CC=CC)C))))))))))))C=C)C)))))))))C

Functional groups:
C=C(C)C, CC=C(C)C, c=O, cC1=C(C)C(=O)C(=O)C(C)=C1O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(CCc3c2oc2ccccc2c3=O)C1=O

Scaffold Graph/Node level:
OC1CCC2C(CCC3C(O)C4CCCCC4OC32)C1O

Scaffold Graph level:
CC1CCC2C(CCC3C(C)C4CCCCC4CC32)C1C

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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: 2.11

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Chemical structure download