ChemFOnt: Showing chemical card for {9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid (CFc000116671)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:38:52 UTC

Chemfont ID

CFc000116671

Molecule Identification

Common Name

{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid

Definition

{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,18,19,21-hexol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0,.0,.0,]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonate	Generator
{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0,.0,.0,]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulphonate	Generator
{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0,.0,.0,]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulphonic acid	Generator
{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonate	Generator
{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulphonate	Generator
{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₂₄O₁₂S

Average Molecular Weight

608.57

Monoisotopic Molecular Weight

608.098847387

IUPAC Name

{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid

Traditional Name

{9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C2C3=C(OC1(OC1=C2C2=C(CC(OS(O)(=O)=O)C(O2)C2=CC=CC=C2)C(O)=C1)C1=CC=CC=C1)C=C(O)C(O)=C3O

InChI Identifier

InChI=1S/C30H24O12S/c31-17-12-20-23(28-16(17)11-21(42-43(36,37)38)27(39-28)14-7-3-1-4-8-14)24-22-19(13-18(32)25(33)26(22)34)40-30(41-20,29(24)35)15-9-5-2-6-10-15/h1-10,12-13,21,24,27,29,31-35H,11H2,(H,36,37,38)

InChI Key

HJFSWFPXXCTSBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Bi- and polyflavonoid skeleton
3-sulfated flavonoid
Pyranoflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
6-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Pyranochromene
Benzopyran
Chromane
1-benzopyran
Ketal
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136262)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.25 m³·mol⁻¹	ChemAxon
Polarizability	59.37 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	No	ChemAxon

External Links

HMDB ID

HMDB0136262

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 {9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid (CFc000116671)

MOL for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

3D MOL for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

3D SDF for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

3D-SDF for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

PDB for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

3D PDB for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

SMILES for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

INCHI for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

Structure for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)

3D Structure for CFc000116671 ({9,17,18,19,21-pentahydroxy-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-6-yl}oxidanesulfonic acid)