precursor

Showing entry for Hispaglabridin A

Identification

PhytoHub ID
PHUB001766
Name
Hispaglabridin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
392.495
Monoisotopic Mass
392.198759382
Chemical Formula
C25H28O4
IUPAC Name
4-[(3R)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
InChI Key
HZHXMXSXYQCAIG-KRWDZBQOSA-N
InChI Identifier
InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
SMILES
CC(C)=CCC1=C(O)C(=CC=C1O)[C@@H]1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.14e-03 g/l
LogS (ALOGPS)
-5.54
LogP (ALOGPS)
5.18
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
58.92
Refractivity
117.59640000000002
Polarizability
45.01461248327668
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.585986949539553
pKa (strongest acidic)
9.32374068632322
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Miscellaneous flavonoids

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", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavanols", "Oxacyclic compounds", "Pyranochromenes", "Resorcinols"]
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", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyranochromene", "Pyranoisoflavonoid", "Resorcinol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-1906000000-76a15eb09ff8558377c92019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3914000000-7bb9f14720a77bc53e6f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9812000000-b51e7a36c205719aca6f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0219000000-2e9ceb18e4d66a7351072019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02du-0749000000-8415553b56ec8bcdd2812019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bi-0933000000-4b3c23f1646dded95f582019-02-23View 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

Back