Summary

IMPPAT Phytochemical identifier: IMPHY008607

Phytochemical name: Myrtucommulone C

Synonymous chemical names:
myrtucommulone c

External chemical identifiers:
CID:51136394, SureChEMBL:SCHEMBL20100601

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Chemical structure information

SMILES:
CC(C(C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)c1c(O)c2c(c(c1O)C(=O)C(C)C)OC1=C(C2C(C)C)C(=O)C(C(=O)C1(C)C)(C)C)C

InChI:
InChI=1S/C38H50O9/c1-15(2)18(22-29(42)35(7,8)33(45)36(9,10)30(22)43)20-26(40)21-19(16(3)4)23-31(44)37(11,12)34(46)38(13,14)32(23)47-28(21)24(27(20)41)25(39)17(5)6/h15-19,40-42H,1-14H3

InChIKey:
KVTUJCVXNLQMJG-UHFFFAOYSA-N

DeepSMILES:
CCCC=CO)CC)C)C=O)CC6=O))C)C))))))ccO)cccc6O))C=O)CC)C))))OC=CC6CC)C)))C=O)CC=O)C6C)C)))C)C)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=C(Cc2ccc3c(c2)CC2=C(CC(=O)CC2=O)O3)C(=O)C1

Scaffold Graph/Node level:
OC1CCC(CC2CCC3OC4CC(O)CC(O)C4CC3C2)C(O)C1

Scaffold Graph level:
CC1CCC(CC2CCC3CC4CC(C)CC(C)C4CC3C2)C(C)C1

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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: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Oligomeric phloroglucinols (phlorotannins)

NP-Likeness score: 1.717

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Chemical structure download