| Common Name |
Glabrene
| Description |
Glabrene is found in herbs and spices. Glabrene is a constituent of root of Glycyrrhiza glabra (licorice).Glabrene belongs to the family of Benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29530 (Glabrene)
| Synonyms |
| Value |
Source |
2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diolHMDB
2',2'-Dimethyl-2H,2'H-[3,8']bi[1-benzopyranyl]-7,5'-diolHMDB
2',2'-Dimethyl[3,8'-bi-2H-1-benzopyran]-5',7-diol, 9ciHMDB
| Chemical Formlia |
C20H18O4
| Average Molecliar Weight |
322.3545
| Monoisotopic Molecliar Weight |
322.120509064
| IUPAC Name |
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-2H-chromen-5-ol
| Traditional Name |
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol
| CAS Registry Number |
60008-03-9
| SMILES |
CC1(C)OC2=C(C=CC(O)=C2C=C1)C1=CC2=CC=C(O)C=C2OC1
| InChI Identifier |
InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3
| InChI Key |
NGGYSPUAKQMTNP-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Isoflavonoids
| Sub Class |
Pyranoisoflavonoids
| Direct Parent |
Pyranoisoflavonoids
| Alternative Parents |
Hydroxyisoflavonoids
Isoflav-3-enes
2,2-dimethyl-1-benzopyrans
Alkyl aryl ethers
Benzenoids
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Pyranoisoflavonoid
Hydroxyisoflavonoid
Isoflav-3-ene skeleton
2,2-dimethyl-1-benzopyran
1-benzopyran
Benzopyran
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point200 – 203 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0093 mg/mLALOGPS
logP3.68ALOGPS
logP3.99ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity94.13 m3·mol-1ChemAxon
Polarizability35.07 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000671
| KNApSAcK ID |
C00009755
| Chemspider ID |
421858
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29530
| Metagene Link |
HMDB29530
| METLIN ID |
Not Available
| PubChem Compound |
480774
| PDB ID |
Not Available
| ChEBI ID |
603420
Product: ML281
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 9605422
