ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid (CFc000149842)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:02 UTC

Chemfont ID

CFc000149842

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₄₄H₇₀O₂₄

Average Molecular Weight

983.02

Monoisotopic Molecular Weight

982.425703134

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(\[H])CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)=C(/C)CC(O)C(\[H])=C(\C)C(=O)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C44H70O24/c1-7-44(6,68-42-34(56)29(51)26(48)23(16-45)64-42)13-9-12-18(2)10-8-11-19(3)14-22(46)15-20(4)39(59)65-37-35(66-41-33(55)30(52)31(53)36(67-41)38(57)58)25(47)21(5)62-43(37)61-17-24-27(49)28(50)32(54)40(60)63-24/h7,11-12,15,21-37,40-43,45-56,60H,1,8-10,13-14,16-17H2,2-6H3,(H,57,58)/b18-12-,19-11-,20-15-

InChI Key

WWYLAOKYSCUXER-RMUMMGFXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Long chain fatty alcohol
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-2.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	229.04 m³·mol⁻¹	ChemAxon
Polarizability	99.17 Å³	ChemAxon
Number of Rings	4	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

HMDB0169434

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 3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid (CFc000149842)

MOL for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000149842 (3,4,5-trihydroxy-6-[(3-hydroxy-5-{[(2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoyl]oxy}-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-4-yl)oxy]oxane-2-carboxylic acid)