| Common Name |
Phytocassane E
| Description |
Phytocassane E is found in cereals and cereal products. Phytoalexin from Oryza sativa (rice) Phytocassane E belongs to the family of Diterpenes. These are terpene compounds formed by four isoprene units.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB31773 (Phytocassane E)
| Synonyms |
| Value |
Source |
1-Hydroxy-12,15-cassadiene-3,11-dioneHMDB
Phytocassane elHMDB
| Chemical Formlia |
C20H28O3
| Average Molecliar Weight |
316.4345
| Monoisotopic Molecliar Weight |
316.203844762
| IUPAC Name |
7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione
| Traditional Name |
7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
| CAS Registry Number |
181524-78-7
| SMILES |
CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C
| InChI Identifier |
InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3
| InChI Key |
MMRGGLJWHXYKLZ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Prenol lipids
| Direct Parent |
Isocopalane and spongiane diterpenoids
| Alternative Parents |
Hydrophenanthrenes
Cyclohexenones
Secondary alcohols
Cyclic alcohols and derivatives
Organic oxides
Hydrocarbon derivatives
| Substituents |
Isocopalane diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound
| Molecliar Framework |
Aliphatic homopolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Cytoplasm
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.047 mg/mLALOGPS
logP2.31ALOGPS
logP3.56ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.39 m3·mol-1ChemAxon
Polarizability36.07 Å3ChemAxon
Number of Rings3ChemAxon
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 |
Cytoplasm
Extracellliar
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 |
FDB008446
| KNApSAcK ID |
C00034144
| Chemspider ID |
24784973
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31773
| Metagene Link |
HMDB31773
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: AVN-944
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: 21255131