ChemFOnt: Showing chemical card for {2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid (CFc000126230)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:25 UTC

Chemfont ID

CFc000126230

Molecule Identification

Common Name

Definition

{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on {2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0,.0,.0,]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonate	Generator
{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0,.0,.0,]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulphonate	Generator
{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0,.0,.0,]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulphonic acid	Generator
{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonate	Generator
{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulphonate	Generator
{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₄H₂₂O₁₃S

Average Molecular Weight

670.6

Monoisotopic Molecular Weight

670.078111942

IUPAC Name

{2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(O)C2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C(OS(O)(=O)=O)=C(O)C=C1)C1=CC2=C(O1)C(O)=CC=C2

InChI Identifier

InChI=1S/C34H22O13S/c1-14-9-19-27-23(38)10-16(24-11-15-3-2-4-21(36)32(15)44-24)12-26(27)46-34(20-7-8-22(37)33(31(20)40)47-48(41,42)43)29(19)28(30(14)39)18-6-5-17(35)13-25(18)45-34/h2-13,35-40H,1H3,(H,41,42,43)

InChI Key

MXSHOKDOXICZTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Dibenzopyran
Phenylsulfate
1-benzopyran
2-benzopyran
Arylsulfate
Benzopyran
Benzofuran
Phenoxy compound
Resorcinol
Phenol
Ketal
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Furan
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145821)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.51	ALOGPS
logP	5.74	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.05 m³·mol⁻¹	ChemAxon
Polarizability	65.75 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145821

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 {2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid (CFc000126230)

MOL for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000126230 ({2,6-dihydroxy-3-[7,12,17-trihydroxy-5-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9,11,13(21),14(19),15,17-nonaen-1-yl]phenyl}oxidanesulfonic acid)