ChemFOnt: Showing chemical card for 7alpha-Hydroxysandaracopimaric acid (CFc000336054)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:58 UTC

Chemfont ID

CFc000336054

Molecule Identification

Common Name

7alpha-Hydroxysandaracopimaric acid

Definition

Isolated from Juniperus communis (juniper). 7alpha-Hydroxysandaracopimaric acid is found in alcoholic beverages and fruits.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(ent-7a)-7-Hydroxy-8(14),15-pimaradien-19-Oate	Generator
(ent-7a)-7-Hydroxy-8(14),15-pimaradien-19-Oic acid	Generator
(ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-Oate	Generator
(ent-7Α)-7-hydroxy-8(14),15-pimaradien-19-Oate	Generator
(ent-7Α)-7-hydroxy-8(14),15-pimaradien-19-Oic acid	Generator
2-Hydroxy-4-(methoxymethyl)-6-propylnicotinonitrile	HMDB
7-Ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylate	HMDB
7a-7-Hydroxy-8(14),15-isopimaradien-18-Oate	HMDB
7a-7-Hydroxy-8(14),15-isopimaradien-18-Oic acid	HMDB
7alpha-7-Hydroxy-8(14),15-isopimaradien-18-Oate	HMDB
7Α-7-hydroxy-8(14),15-isopimaradien-18-Oate	HMDB
7Α-7-hydroxy-8(14),15-isopimaradien-18-Oic acid	HMDB

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

CAS Registry Number

23807-91-2

SMILES

CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C

InChI Identifier

InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)

InChI Key

PLKOJNUQWAKPNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0035116)

Food

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-1.1	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	2	ChemAxon
Refractivity	91.85 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	3	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

HMDB0035116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018343

KNApSAcK ID

Not Available

Chemspider ID

29814271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14864259

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7alpha-Hydroxysandaracopimaric acid (CFc000336054)

MOL for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

3D MOL for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

3D SDF for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

3D-SDF for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

PDB for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

3D PDB for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

SMILES for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

INCHI for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

Structure for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)

3D Structure for CFc000336054 (7alpha-Hydroxysandaracopimaric acid)