Showing chemical card for 7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CFc000119419)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:43:03 UTC

Chemfont ID

CFc000119419

Molecule Identification

Common Name

7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Definition

7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carboxylic acid. It is generated by Decarboxylase enzyme via a decarboxylation-of-fused-benzene reaction. This decarboxylation-of-fused-benzene occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

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3D MOL for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

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3D SDF for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

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3D-SDF for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

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PDB for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

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3D PDB for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

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SMILES for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

COC1=C(O)C2=C(OC3=C(C(C)=CC(O)=C3)C(=O)O2)C(C)=C1C(=O)C=C(C)C

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INCHI for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

InChI=1S/C21H20O7/c1-9(2)6-13(23)16-11(4)18-20(17(24)19(16)26-5)28-21(25)15-10(3)7-12(22)8-14(15)27-18/h6-8,22,24H,1-5H3

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Structure for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

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3D Structure for CFc000119419 (7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one)

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.384

Monoisotopic Molecular Weight

384.120902984

IUPAC Name

7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Traditional Name

7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

CAS Registry Number

None

SMILES

COC1=C(O)C2=C(OC3=C(C(C)=CC(O)=C3)C(=O)O2)C(C)=C1C(=O)C=C(C)C

InChI Identifier

InChI=1S/C21H20O7/c1-9(2)6-13(23)16-11(4)18-20(17(24)19(16)26-5)28-21(25)15-10(3)7-12(22)8-14(15)27-18/h6-8,22,24H,1-5H3

InChI Key

CBNCLRLVYHORJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Diarylethers
Aryl ketones
Anisoles
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
1,4-dioxepines
Enones
Acryloyl compounds
Lactones
Carboxylic acid esters
Oxacyclic compounds
Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives

Substituents

Depsidone
Diaryl ether
Anisole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Alkyl aryl ether
Dioxepine
Benzenoid
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Carboxylic acid ester
Lactone
Ketone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139010)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.37	ALOGPS
logP	4.82	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.23	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.56 m³·mol⁻¹	ChemAxon
Polarizability	39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0139010

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093068

KNApSAcK ID

Not Available

Chemspider ID

74854103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839440

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available