ChemFOnt: Showing chemical card for Digoxigenin monodigitoxoside (CFc000041249)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:10 UTC

Chemfont ID

CFc000041249

Molecule Identification

Common Name

Digoxigenin monodigitoxoside

Definition

862

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nexavar	HMDB
4-(4-(3-(4-Chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2-carboxyllic acid methyamide-4-methylbenzenesulfonate	HMDB
Sorafenib	HMDB
Sorafenib tosylate	HMDB
4-(4-(3-(4-Chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2-carboxylic acid methyamide-4-methylbenzenesulfonate	HMDB
Sorafenib N oxide	HMDB

Chemical Formula

C₂₉H₄₄O₈

Average Molecular Weight

520.6549

Monoisotopic Molecular Weight

520.303618384

IUPAC Name

4-[(2S,5S,7R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(2S,5S,7R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20?,21?,22+,23-,25+,26-,27+,28+,29+/m1/s1

InChI Key

JFSXBMIFXZFKHD-MXSQURSSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Monosaccharide
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060819)

Organ

Kidney (HMDB: HMDB0060819)
Liver (HMDB: HMDB0060819)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060819)

Cellular substructure

Cytoplasm (HMDB: HMDB0060819)
Membrane (HMDB: HMDB0060819)

Source

Endogenous

Endogenous (HMDB: HMDB0060819)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	1.21	ALOGPS
logP	2.01	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.52 m³·mol⁻¹	ChemAxon
Polarizability	56.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060819

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59662746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769963

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Digoxigenin monodigitoxoside (CFc000041249)

MOL for CFc000041249 (Digoxigenin monodigitoxoside)

3D MOL for CFc000041249 (Digoxigenin monodigitoxoside)

3D SDF for CFc000041249 (Digoxigenin monodigitoxoside)

3D-SDF for CFc000041249 (Digoxigenin monodigitoxoside)

PDB for CFc000041249 (Digoxigenin monodigitoxoside)

3D PDB for CFc000041249 (Digoxigenin monodigitoxoside)

SMILES for CFc000041249 (Digoxigenin monodigitoxoside)

INCHI for CFc000041249 (Digoxigenin monodigitoxoside)

Structure for CFc000041249 (Digoxigenin monodigitoxoside)

3D Structure for CFc000041249 (Digoxigenin monodigitoxoside)