ChemFOnt: Showing chemical card for serofendic acid A (CFc000237778)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:25 UTC

Chemfont ID

CFc000237778

Molecule Identification

Common Name

serofendic acid A

Definition

14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Based on a literature review very few articles have been published on 14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14-Hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0,.0,]hexadecane-5-carboxylate	Generator
14-Hydroxy-13-(methanesulphinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0,.0,]hexadecane-5-carboxylate	Generator
14-Hydroxy-13-(methanesulphinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0,.0,]hexadecane-5-carboxylic acid	Generator
Serofendate	Generator

Chemical Formula

C₂₁H₃₄O₄S

Average Molecular Weight

382.56

Monoisotopic Molecular Weight

382.217780749

IUPAC Name

14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

Traditional Name

14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CC1C2CCC3(CCC4C(C)(CCCC4(C)C(O)=O)C3C2)C1O

InChI Identifier

InChI=1S/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)

InChI Key

RSTMEZAVUUMLEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Alkaloid or derivatives
Cyclic alcohol
Secondary alcohol
Sulfoxide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfinyl compound
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.87	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.29 m³·mol⁻¹	ChemAxon
Polarizability	42.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258255

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

58859406

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for serofendic acid A (CFc000237778)

MOL for CFc000237778 (serofendic acid A)

3D MOL for CFc000237778 (serofendic acid A)

3D SDF for CFc000237778 (serofendic acid A)

3D-SDF for CFc000237778 (serofendic acid A)

PDB for CFc000237778 (serofendic acid A)

3D PDB for CFc000237778 (serofendic acid A)

SMILES for CFc000237778 (serofendic acid A)

INCHI for CFc000237778 (serofendic acid A)

Structure for CFc000237778 (serofendic acid A)

3D Structure for CFc000237778 (serofendic acid A)