ChemFOnt: Showing chemical card for Acoric acid (CFc000019070)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:09:52 UTC

Chemfont ID

CFc000019070

Molecule Identification

Common Name

Acoric acid

Definition

Acoric acid is found in herbs and spices. Acoric acid is a constituent of Acorus calamus (sweet flag) Felypressin is a synthetic analog of lypressin or vasopressin with more vasoconstrictor activity than antidiuretic action. It is used primarily as a hemostatic. Felypressin is a non-catecholamine vasoconstrictor that is chemically related to vasopressin, the posterior pituitary hormone.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acate	Generator
Acic acid	Generator
2-(L-Phenylalanine)-8-L-lysinevasopressin	HMDB
2-L-Phenylalanine-8-L-lysine-vasopressin	HMDB
Felipresina	HMDB
Felipressina	HMDB
Felypressin	HMDB
Felypressine	HMDB
Felypressinum	HMDB
Octapressin	HMDB
Octopressin	HMDB
Phelypressin	HMDB
Phenylalanine lysine vasopressin	HMDB
PLV-2	HMDB
Vasopressin, phenylalanyl-lysyl	HMDB
(3S)-3-[(1S,4R)-4-Methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoate	Generator
Acoric acid	MeSH

Chemical Formula

C₁₅H₂₄O₄

Average Molecular Weight

268.3487

Monoisotopic Molecular Weight

268.167459256

IUPAC Name

(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

Traditional Name

(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid

CAS Registry Number

5956-06-9

SMILES

CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O

InChI Identifier

InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11+,15+/m1/s1

InChI Key

ZIOCYJNRYIRTQD-ZETOZRRWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carbocyclic fatty acid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038165)

Source

Exogenous

Exogenous (HMDB: HMDB0038165)

Food

Food (HMDB: HMDB0038165)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038165)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038165)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038165)

Lipid metabolism pathway (HMDB: HMDB0038165)

Cellular process

Cell signaling (HMDB: HMDB0038165)

Biochemical process

Lipid transport (HMDB: HMDB0038165)

Role

Biological role

Energy source (HMDB: HMDB0038165)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038165)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	2.5	ALOGPS
logP	3.24	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.73 m³·mol⁻¹	ChemAxon
Polarizability	29.33 Å³	ChemAxon
Number of Rings	1	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

HMDB0038165

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017395

KNApSAcK ID

C00021588

Chemspider ID

30777238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25750964

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acoric acid (CFc000019070)

MOL for CFc000019070 (Acoric acid)

3D MOL for CFc000019070 (Acoric acid)

3D SDF for CFc000019070 (Acoric acid)

3D-SDF for CFc000019070 (Acoric acid)

PDB for CFc000019070 (Acoric acid)

3D PDB for CFc000019070 (Acoric acid)

SMILES for CFc000019070 (Acoric acid)

INCHI for CFc000019070 (Acoric acid)

Structure for CFc000019070 (Acoric acid)

3D Structure for CFc000019070 (Acoric acid)