ChemFOnt: Showing chemical card for 1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone (CFc000107039)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:43 UTC

Chemfont ID

CFc000107039

Molecule Identification

Common Name

Definition

1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoate. It is generated by Liver carboxylesterase 1 (P23141) enzyme via a hydrolysis-of-carboxylic-acid-ester-pattern2 reaction. This hydrolysis-of-carboxylic-acid-ester-pattern2 occurs in humans and human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₂₃

Average Molecular Weight

800.543

Monoisotopic Molecular Weight

800.070837033

IUPAC Name

1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,28}.0^{10,29}.0^{14,19}.0^{20,25}.0^{32,37}]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone

Traditional Name

CAS Registry Number

None

SMILES

OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC3C1OC(=O)C1=CC(=O)C4(O)OC5=C(C1C4(O)O)C(=CC(O)=C5O)C(=O)OC23

InChI Identifier

InChI=1S/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)29(45)55-26-24-13(5-52-28(6)44)53-32(48)27(26)56-31(47)9-4-14(38)34(51)33(49,50)18(9)17-8(30(46)54-24)3-12(37)21(41)25(17)57-34/h1-4,13,18,24,26-27,32,35-37,39-43,48-51H,5H2

InChI Key

VDFOJRCVXCNCOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Macrolide
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
Dihydroxybenzoic acid
Chromane
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carbonyl hydrate
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126630)

Plant

Plant (HMDB: HMDB0126630)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.2 g/L	ALOGPS
logP	1.34	ALOGPS
logP	0.62	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	383.49 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	174.79 m³·mol⁻¹	ChemAxon
Polarizability	70.17 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

HMDB0126630

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085499

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

131833018

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone (CFc000107039)

MOL for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

3D MOL for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

3D SDF for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

3D-SDF for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

PDB for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

3D PDB for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

SMILES for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

INCHI for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

Structure for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)

3D Structure for CFc000107039 (1,8,16,17,18,21,22,23,34,35,39,39-dodecahydroxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁸.0¹⁰,²⁹.0¹⁴,¹⁹.0²⁰,²⁵.0³²,³⁷]tetraconta-3,14,16,18,20,22,24,32,34,36-decaene-2,5,13,26,31-pentone)