| Common Name |
Isocycloheterophyllin
| Description |
Isocycloheterophyllin is found in fruits. Isocycloheterophyllin is a constituent of wood of Artocarpus heterophyllus (jackfruit).Isocycloheterophyllin belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29471 (Isocycloheterophyllin)
| Synonyms |
Not Available
| Chemical Formlia |
C30H30O7
| Average Molecliar Weight |
502.555
| Monoisotopic Molecliar Weight |
502.199153314
| IUPAC Name |
11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-en-1-yl)-16-(propan-2-ylidene)-2,8,17-trioxapentacyclo[12.9.0.0³,¹².0⁴,⁹.0¹⁸,²³]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
| Traditional Name |
11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-en-1-yl)-16-(propan-2-ylidene)-2,8,17-trioxapentacyclo[12.9.0.0³,¹².0⁴,⁹.0¹⁸,²³]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
| CAS Registry Number |
49794-94-7
| SMILES |
CC(C)=CCC1=C(O)C2=C(OC3=C(CC(OC4=C3C=C(O)C(O)=C4)=C(C)C)C2=O)C2=C1OC(C)(C)C=C2
| InChI Identifier |
InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3
| InChI Key |
PNKNNRLOQYRSCW-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Benzopyrans
| Sub Class |
1-benzopyrans
| Direct Parent |
Pyranochromenes
| Alternative Parents |
2,2-dimethyl-1-benzopyrans
Chromones
Benzoxepines
Catechols
Pyranones and derivatives
Alkyl aryl ethers
Vinylogous acids
Heteroaromatic compounds
Polyols
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzoxepine
1,2-diphenol
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
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 Point231 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0041 mg/mLALOGPS
logP5.6ALOGPS
logP5.95ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)8.34ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity145.36 m3·mol-1ChemAxon
Polarizability55.65 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
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 |
FDB000593
| 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
| NuGOwiki Link |
HMDB29471
| Metagene Link |
HMDB29471
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Triptorelin
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: 17209801
