precursor

Showing entry for Glepidotin B

Identification

PhytoHub ID
PHUB001765
Name
Glepidotin B
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
340.375
Monoisotopic Mass
340.131073744
Chemical Formula
C20H20O5
IUPAC Name
3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
ATJOIGKHVRPLSM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3
SMILES
CC(C)=CCC1=C2OC(C(O)C(=O)C2=C(O)C=C1O)C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.77e-02 g/l
LogS (ALOGPS)
-3.64
LogP (ALOGPS)
2.88
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
86.99000000000001
Refractivity
94.88990000000003
Polarizability
35.67669840156064
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.044057821982277
pKa (strongest acidic)
7.590153768004449
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
8-prenylated flavanones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "3-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Aldehydes", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Chromones", "Flavanonols", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "3-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "8-prenylated flavanone", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Flavanone", "Flavanonol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(55.05422664,3.834820539);(69.06987671,2.216760407);(107.0491413,1.147813874);(137.0597059,1.184032939);(173.0597059,1.249142704);(193.0859207,1.956275292);(221.0808353,3.432758057);(271.0600999,1.226977148);(285.0757499,3.260171203);(297.0757499,4.202623222);(299.0914,4.144433069);(323.1277855,9.185028822);(341.1383502,43.24074645)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(39.02292652,1.782433795);(55.05422664,11.64811983);(57.06987671,0.9057802225);(67.05422664,0.9264546315);(69.06987671,6.418178472);(79.05422664,2.220866151);(91.05422664,4.788703869);(105.0334912,1.807978538);(107.0491413,4.656196229);(121.0647913,1.146115114);(165.0182351,0.7993953593);(175.075356,1.543683489);(177.0910061,1.024166555);(201.0546206,1.159185789);(203.0702706,2.442314781);(205.0859207,2.206301097);(219.0651853,1.454833128);(221.0808353,3.867614695);(233.0808353,0.670171612);(235.0964854,0.7034151017);(263.0914,1.269000671);(267.0651853,1.352786155);(283.0600999,1.487721506);(285.0757499,5.506771341);(297.0757499,1.206938611);(299.0914,0.9434504205);(301.1070501,1.523317763);(311.1277855,1.563281006);(313.1434356,2.177416667);(323.1277855,3.992590646);(341.1383502,6.338771795)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,1.58577051);(49.00727645,1.83845959);(51.02292652,1.201049472);(53.03857658,1.153055157);(55.05422664,10.19205916);(63.02292652,1.591352375);(65.03857658,6.279631863);(67.05422664,1.987862412);(69.06987671,1.490613315);(79.05422664,2.213327634);(89.03857658,1.359435351);(91.05422664,4.069955963);(93.06987671,2.605722891);(105.0334912,4.057110848);(107.0491413,2.146140253);(117.0334912,1.015920588);(121.0284058,1.823121077);(133.0647913,1.913006665);(137.0233204,2.855125108);(149.0233204,1.434524404);(149.0597059,1.455969922);(151.0389705,1.192131097);(165.0182351,1.625689429);(173.0597059,3.232780492);(175.075356,2.521288808);(177.0910061,1.504533303);(199.0389705,0.9495844412);(201.0546206,1.276204964);(203.0702706,1.233845139);(205.0859207,1.386053903);(323.1277855,1.370715788)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(77.03967374,3.01289506);(105.0345884,2.203403442);(119.0502384,2.219828738);(175.0764532,4.148637905);(191.0713678,4.059885252);(219.0662824,5.902998997);(321.1132326,2.477948738);(339.1237973,57.50351763)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(77.03967374,6.437282489);(91.0553238,1.775877445);(105.0345884,6.24117289);(119.0502384,5.645123886);(147.045153,1.835687221);(175.0764532,3.320804085);(189.0557177,2.274842945);(191.0713678,10.32609348);(193.0870179,2.957895503);(203.0713678,1.259200297);(219.0662824,8.291712905);(233.0819325,1.03650485);(261.0768471,1.47274772);(271.061197,2.933117652);(281.118318,1.154297551);(311.1288827,3.024117048);(321.1132326,3.0531369);(339.1237973,17.14888093)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00328823,1.631883291);(43.0189383,1.18772438);(56.99820285,1.579201156);(77.03967374,11.69470868);(91.0553238,2.191093844);(105.0709739,1.933802809);(117.0345884,1.338138077);(119.0502384,4.589083198);(121.0658885,2.462898405);(123.0815386,1.797821031);(131.0502384,1.246287773);(133.0658885,2.170579466);(135.0087675,1.628609328);(145.0658885,0.9078733496);(147.045153,1.515910963);(147.0815386,6.751153223);(149.0608031,2.106547084);(151.0764532,0.9934542391);(159.045153,1.073504604);(163.0764532,1.474019776);(173.0608031,2.670412536);(175.0764532,7.936764743);(177.0557177,0.9928183209);(177.0921032,3.018457186);(179.1077533,0.9724342702);(189.0557177,1.245103746);(191.0713678,2.160212419);(193.0870179,1.826433893);(203.0713678,1.32706914);(219.0662824,1.068009903);(297.1132326,1.146189051)

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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