precursor

Showing entry for (-)-Phaseollinisoflavan

Identification

PhytoHub ID
PHUB001711
Name
(-)-Phaseollinisoflavan
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
324.376
Monoisotopic Mass
324.136159124
Chemical Formula
C20H20O4
IUPAC Name
6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol
InChI Key
UUJBHSNXZMGYBT-ZDUSSCGKSA-N
InChI Identifier
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
SMILES
[H][C@]1(COC2=C(C1)C=CC(O)=C2)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.19e-02 g/l
LogS (ALOGPS)
-4.43
LogP (ALOGPS)
3.77
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
58.92
Refractivity
93.35359999999999
Polarizability
35.935373557335545
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.57964421964058
pKa (strongest acidic)
9.43811666002344
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

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
Pyranoisoflavonoids
Direct Parent Name
Pyranoisoflavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2,2-dimethyl-1-benzopyrans", "Alkyl aryl ethers", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavanols", "Oxacyclic compounds"]
External Descriptor Annotations
["Isoflavanes", "Isoflavans", "hydroxyisoflavans", "isoflavans"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2,2-dimethyl-1-benzopyran", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromane", "Ether", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavan", "Isoflavanol", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyranoisoflavonoid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-0906000000-75afa8595b4e4ca56a9e2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1942000000-b3e562e7767b97d615242019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avj-4910000000-8ecf968f6993f359cb072019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0119000000-eb7f372a0db57c467d962019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-0946000000-5e13369a2a2e5b866b5c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0axr-0960000000-80cf6bbfc3144650adc42019-02-23View Spectrum

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

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