ChemFOnt: Showing chemical card for 2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid (CFc000153793)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:38:18 UTC

Chemfont ID

CFc000153793

Molecule Identification

Common Name

2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid

Definition

Based on a literature review very few articles have been published on 2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0,]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetate	Generator
2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetate	Generator

Chemical Formula

C₃₅H₂₂O₁₄

Average Molecular Weight

666.547

Monoisotopic Molecular Weight

666.100955388

IUPAC Name

2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid

Traditional Name

[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene](phenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC1C(C(=O)O\C1=C(/C(O)=O)C1=CC=CC=C1)C1=CC2=C3C(OC(=O)C3=C1)=C(O)C=C2C1C(O)\C(OC1=O)=C(\C(O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H22O14/c36-16-8-6-14(7-9-16)23(32(42)43)30-27(39)25(35(46)49-30)18-12-20(37)28-24-17(18)10-15(11-19(24)33(44)47-28)21-26(38)29(48-34(21)45)22(31(40)41)13-4-2-1-3-5-13/h1-12,21,25-27,36-39H,(H,40,41)(H,42,43)/b29-22-,30-23-

InChI Key

CJRPUKFJONASDA-TVUQKFFQSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.99	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	234.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.53 m³·mol⁻¹	ChemAxon
Polarizability	64.04 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0173385

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid (CFc000153793)

MOL for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

3D MOL for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

3D SDF for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

3D-SDF for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

PDB for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

3D PDB for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

SMILES for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

INCHI for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

Structure for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)

3D Structure for CFc000153793 (2-[(2Z)-4-{9-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxooxolan-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-6-yl}-3-hydroxy-5-oxooxolan-2-ylidene]-2-phenylacetic acid)