ChemFOnt: Showing chemical card for (+)-Cycloolivil (CFc000282314)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:33 UTC

Chemfont ID

CFc000282314

Molecule Identification

Common Name

(+)-Cycloolivil

Definition

(+)-cycloolivil is a member of the class of compounds known as 9,9p-dihydroxyaryltetralin lignans. 9,9p-dihydroxyaryltetralin lignans are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position (+)-cycloolivil is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-cycloolivil can be found in olive, which makes (+)-cycloolivil a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₇

Average Molecular Weight

376.4004

Monoisotopic Molecular Weight

376.152203122

IUPAC Name

4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol

Traditional Name

4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol

CAS Registry Number

None

SMILES

COC1=CC2=C(C=C1O)C(C(CO)C(O)(CO)C2)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3

InChI Key

KCIQZCNOUZCRGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

9,9p-dihydroxyaryltetralin lignans

Direct Parent

9,9p-dihydroxyaryltetralin lignans

Alternative Parents

Substituents

9,9p-dihydroxyaryltetralin lignan
Tetralin
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Ether
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302798)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	1.07	ALOGPS
logP	0.74	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.22 m³·mol⁻¹	ChemAxon
Polarizability	39.29 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

HMDB0302798

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006299

KNApSAcK ID

Not Available

Chemspider ID

205220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+)-Cycloolivil (CFc000282314)

MOL for CFc000282314 ((+)-Cycloolivil)

3D MOL for CFc000282314 ((+)-Cycloolivil)

3D SDF for CFc000282314 ((+)-Cycloolivil)

3D-SDF for CFc000282314 ((+)-Cycloolivil)

PDB for CFc000282314 ((+)-Cycloolivil)

3D PDB for CFc000282314 ((+)-Cycloolivil)

SMILES for CFc000282314 ((+)-Cycloolivil)

INCHI for CFc000282314 ((+)-Cycloolivil)

Structure for CFc000282314 ((+)-Cycloolivil)

3D Structure for CFc000282314 ((+)-Cycloolivil)