ChemFOnt: Showing chemical card for 19-Monoacetyl cincassiol A (CFc000282026)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:59 UTC

Chemfont ID

CFc000282026

Molecule Identification

Common Name

19-Monoacetyl cincassiol A

Definition

19-monoacetyl cincassiol a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 19-monoacetyl cincassiol a can be found in chinese cinnamon, which makes 19-monoacetyl cincassiol a a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₈

Average Molecular Weight

410.4581

Monoisotopic Molecular Weight

410.194067936

IUPAC Name

2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate

Traditional Name

2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate

CAS Registry Number

None

SMILES

CC(COC(C)=O)C1=C[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)OC22[C@H](O)[C@@H](C)CCC12O

InChI Identifier

InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1

InChI Key

ZXLMNZQAJGKQBN-HGNCCJQZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302510)

Food

Herb and spice

Spice

Chinese cinnamon (FooDB: FOOD00050)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.75 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-0.72	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.92 m³·mol⁻¹	ChemAxon
Polarizability	41.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302510

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004852

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

157009898

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 19-Monoacetyl cincassiol A (CFc000282026)

MOL for CFc000282026 (19-Monoacetyl cincassiol A)

3D MOL for CFc000282026 (19-Monoacetyl cincassiol A)

3D SDF for CFc000282026 (19-Monoacetyl cincassiol A)

3D-SDF for CFc000282026 (19-Monoacetyl cincassiol A)

PDB for CFc000282026 (19-Monoacetyl cincassiol A)

3D PDB for CFc000282026 (19-Monoacetyl cincassiol A)

SMILES for CFc000282026 (19-Monoacetyl cincassiol A)

INCHI for CFc000282026 (19-Monoacetyl cincassiol A)

Structure for CFc000282026 (19-Monoacetyl cincassiol A)

3D Structure for CFc000282026 (19-Monoacetyl cincassiol A)