(-)-Variabilin
precursor
Showing entry for (-)-Variabilin
Identification
- PhytoHub ID
- PHUB001712
- Name
- (-)-Variabilin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 300.31
- Monoisotopic Mass
- 300.099773615
- Chemical Formula
- C17H16O5
- IUPAC Name
- (1R,10R)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-10-ol
- InChI Key
- VVPGAJNPGZZNBM-SJORKVTESA-N
- InChI Identifier
InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1
- SMILES
[H][C@]12OC3=C(C=CC(OC)=C3)[C@@]1(O)COC1=C2C=CC(OC)=C1
- Structure
Structure for (-)-Variabilin
Calculated Properties
- Solubility (ALOGPS)
- 1.48e-01 g/l
- LogS (ALOGPS)
- -3.31
- LogP (ALOGPS)
- 2.82
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.150000000000006
- Refractivity
- 78.63130000000001
- Polarizability
- 31.243117898899932
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.094838800814623
- pKa (strongest acidic)
- 12.036948329184675
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanoisoflavonoids
- Direct Parent Name
- Pterocarpans
- Alternative Parent Names
- ["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Coumarans", "Hydrocarbon derivatives", "Isoflavanols", "Oxacyclic compounds", "Tertiary alcohols"]
- External Descriptor Annotations
- ["Pterocarpanes", "Pterocarpans", "pterocarpans"]
- Substituent Names
- ["1-benzopyran", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Chromane", "Coumaran", "Ether", "Hydrocarbon derivative", "Isoflavan", "Isoflavanol", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pterocarpan", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (107.0491413,3.784504443);(109.0647913,5.681212576);(123.0440559,25.62393918);(125.0597059,3.02905876);(269.0808353,5.743269903);(301.1070501,44.47561923) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (107.0491413,4.584748045);(109.0647913,2.623655178);(123.0440559,4.06038508);(137.0597059,2.660310886);(177.0546206,1.955754119);(179.0702706,3.314220039);(195.0651853,4.158725331);(269.0808353,10.37837532);(271.0964854,3.407506699);(283.0964854,3.890406204);(285.0757499,6.088744458);(301.1070501,33.32240688) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,4.056780841);(51.02292652,3.060497368);(53.03857658,1.242669855);(63.02292652,2.635486607);(65.03857658,8.89416417);(67.01784114,4.17255959);(79.01784114,1.740893465);(81.0334912,6.567586964);(95.04914126,6.48108873);(97.02840582,1.444914373);(107.0127558,1.443527776);(107.0491413,17.90933638);(109.0647913,3.139584512);(111.0804414,1.178224428);(123.0440559,12.10914361);(125.0597059,2.781163393);(245.0808353,1.228624227) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (193.0506323,2.82742652);(269.0819325,2.510209509);(271.0975825,0.536084013);(273.0768471,0.8249000553);(281.0819325,0.9409424091);(299.0924972,90.65984046) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (165.0557177,2.173485351);(193.0506323,9.440101997);(245.0819325,2.522461882);(269.0819325,8.063800876);(281.0819325,2.548468349);(299.0924972,60.69784757) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,2.053475343);(55.0189383,4.471892682);(63.02402368,2.174153151);(81.03458836,1.27011764);(107.0502384,3.073965289);(123.045153,5.135244042);(133.029503,1.431537089);(137.0608031,1.453339249);(147.045153,2.103118621);(161.0244176,1.710614794);(163.0400677,4.672161689);(165.0557177,2.461548447);(177.0557177,2.722788774);(193.0506323,2.169438325);(199.0400677,3.692786249);(201.0557177,2.958189563);(213.0557177,1.879004416);(225.0557177,3.982428057);(227.0713678,6.064112482);(229.0506323,1.263706396);(239.0713678,6.494643115);(243.0662824,1.855680436);(253.0506323,3.338366778);(255.0662824,6.597115655);(269.0819325,4.486308476);(273.0768471,1.43488189) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available