ChemFOnt: Showing chemical card for 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid (CFc000015979)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:22 UTC

Chemfont ID

CFc000015979

Molecule Identification

Common Name

3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid

Definition

3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid is found in herbs and spices. 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid is a constituent of elemi resin (from Canarium species). 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid is a flavouring agent

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-6-methylhept-5-enoate	Generator
3a-3-Hydroxytirucalla-7,24-dien-21-Oate	Generator
3a-3-Hydroxytirucalla-7,24-dien-21-Oic acid	Generator
3alpha-3-Hydroxytirucalla-7,24-dien-21-Oate	Generator
3Α-3-hydroxytirucalla-7,24-dien-21-Oate	Generator
3Α-3-hydroxytirucalla-7,24-dien-21-Oic acid	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-6-methylhept-5-enoic acid

Traditional Name

2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-6-methylhept-5-enoic acid

CAS Registry Number

341035-17-4

SMILES

CC(C)=CCCC(C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)

InChI Key

CGPBVNAIDFBRJG-UHFFFAOYSA-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
Cadinane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034962)

Source

Endogenous

Endogenous (HMDB: HMDB0034962)

Plant

Plant (HMDB: HMDB0034962)

Animal

Animal (HMDB: HMDB0034962)

Exogenous

Food

Food (HMDB: HMDB0034962)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0034962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034962)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034962)

Lipid metabolism pathway (HMDB: HMDB0034962)

Cellular process

Cell signaling (HMDB: HMDB0034962)

Biochemical process

Lipid transport (HMDB: HMDB0034962)

Role

Biological role

Energy source (HMDB: HMDB0034962)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034962)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034962)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	7.08	ALOGPS
logP	6.69	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.5 m³·mol⁻¹	ChemAxon
Polarizability	54.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017443

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

12302128

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid (CFc000015979)

MOL for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

3D MOL for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

3D SDF for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

3D-SDF for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

PDB for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

3D PDB for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

SMILES for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

INCHI for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

Structure for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)

3D Structure for CFc000015979 (3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid)