ChemFOnt: Showing chemical card for Kuguacin E (CFc000281615)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:11 UTC

Chemfont ID

CFc000281615

Molecule Identification

Common Name

Kuguacin E

Definition

Kuguacin e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kuguacin e can be found in bitter gourd, which makes kuguacin e a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Molecular Weight

430.62

Monoisotopic Molecular Weight

430.308309832

IUPAC Name

(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

Traditional Name

(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadecan-3-one

CAS Registry Number

1009344-06-2

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)C(C)CC(C)=O

InChI Identifier

InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1

InChI Key

FGMDCYOFHYPQLK-OWVJKPIWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
Oxepane
Cyclic alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302099)

Food

Gourd

Bitter gourd (FooDB: FOOD00115)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.23	ALOGPS
logP	3.98	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.21 m³·mol⁻¹	ChemAxon
Polarizability	49.85 Å³	ChemAxon
Number of Rings	5	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

HMDB0302099

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001856

KNApSAcK ID

Not Available

Chemspider ID

59696284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009846

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kuguacin E (CFc000281615)

MOL for CFc000281615 (Kuguacin E)

3D MOL for CFc000281615 (Kuguacin E)

3D SDF for CFc000281615 (Kuguacin E)

3D-SDF for CFc000281615 (Kuguacin E)

PDB for CFc000281615 (Kuguacin E)

3D PDB for CFc000281615 (Kuguacin E)

SMILES for CFc000281615 (Kuguacin E)

INCHI for CFc000281615 (Kuguacin E)

Structure for CFc000281615 (Kuguacin E)

3D Structure for CFc000281615 (Kuguacin E)