precursor

Showing entry for (-)-Phaseollidin

Identification

PhytoHub ID
PHUB001709
Name
(-)-Phaseollidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
324.376
Monoisotopic Mass
324.136159124
Chemical Formula
C20H20O4
IUPAC Name
(1R,10R)-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol
InChI Key
OFWYIUYVHYPQNX-JXFKEZNVSA-N
InChI Identifier
InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
SMILES
[H][C@@]12COC3=CC(O)=CC=C3[C@]1([H])OC1=C(CC=C(C)C)C(O)=CC=C21
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.79e-02 g/l
LogS (ALOGPS)
-4.06
LogP (ALOGPS)
3.79
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
58.92
Refractivity
92.8216
Polarizability
34.56705073735168
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.592245665846581
pKa (strongest acidic)
9.087967627298111
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
Furanoisoflavonoids
Direct Parent Name
Pterocarpans
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Benzofurans", "Coumarans", "Hydrocarbon derivatives", "Isoflavanols", "Oxacyclic compounds"]
External Descriptor Annotations
["Pterocarpanes", "Pterocarpans", "pterocarpans"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Chromane", "Coumaran", "Ether", "Hydrocarbon derivative", "Isoflavan", "Isoflavanol", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pterocarpan"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1129000000-2f3c92f27006bafa468e2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9284000000-4c6be3b286e99e2ffb572019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9300000000-580cf0f8c45dac78b47f2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-d147c8931e37717a95722019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0049000000-39c70b503518f07fa9882019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1690000000-6c84214213d721dd2ed42019-02-23View 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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