Summary

IMPPAT Phytochemical identifier: IMPHY007549

Phytochemical name: Myrtucommulone B

Synonymous chemical names:
myrtucommulone a and b(acylphloroglucinols), myrtucommulone b

External chemical identifiers:
CID:9888014, MolPort-019-937-412

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Chemical structure information

SMILES:
CC(C1c2c(O)cc(c(c2OC2=C1C(=O)C(C(=O)C2(C)C)(C)C)C(=O)C(C)C)O)C

InChI:
InChI=1S/C24H30O6/c1-10(2)14-15-12(25)9-13(26)16(18(27)11(3)4)19(15)30-21-17(14)20(28)23(5,6)22(29)24(21,7)8/h9-11,14,25-26H,1-8H3

InChIKey:
AYAUOXWJIWVPSO-UHFFFAOYSA-N

DeepSMILES:
CCCccO)cccc6OC=C%10C=O)CC=O)C6C)C)))C)C)))))))C=O)CC)C))))O))))))C

Functional groups:
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(=O)C2=C(C1)Oc1ccccc1C2

Scaffold Graph/Node level:
OC1CC(O)C2CC3CCCCC3OC2C1

Scaffold Graph level:
CC1CC(C)C2CC3CCCCC3CC2C1

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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: Dimeric phloroglucinols

NP-Likeness score: 1.927

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Chemical structure download