(-)-Phaseollinisoflavan
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
Structure for (-)-Phaseollinisoflavan
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
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
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (67.05422664,1.632570173);(73.06479133,1.656862294);(85.06479133,1.191592098);(105.0334912,1.908615742);(121.0284058,10.08399512);(123.0440559,24.55643893);(125.0597059,3.383544118);(149.0597059,1.485191188);(187.075356,1.120095611);(269.0808353,2.624025643);(293.1172208,1.123309318);(307.1328709,1.930739022);(325.1434356,27.76675989) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (65.03857658,1.014683303);(67.05422664,1.151208376);(73.06479133,2.549381935);(95.04914126,1.179682748);(105.0334912,2.393613693);(121.0284058,11.90901843);(123.0440559,15.72289583);(147.0440559,3.191079753);(149.0597059,2.521247272);(175.075356,2.053468285);(177.0910061,1.131933138);(187.075356,2.102878439);(189.0910061,2.003828237);(201.0910061,1.32580246);(203.1066561,0.9030350771);(215.1066561,1.245689371);(219.1015708,0.8778920397);(231.1015708,2.012648301);(241.0859207,1.215892077);(267.0651853,4.007447008);(269.0808353,1.693407755);(283.0964854,1.57849415);(291.1015708,1.228214979);(295.1328709,2.037564646);(297.148521,1.802384639);(307.1328709,2.465224081);(309.1121354,4.790944263);(325.1434356,4.242724237) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (49.00727645,1.667402773);(51.02292652,0.9414429451);(53.03857658,0.8505856127);(55.05422664,3.053091554);(57.06987671,1.411482152);(65.03857658,5.772527559);(67.05422664,2.396224576);(69.06987671,1.408889707);(79.05422664,1.902984201);(95.04914126,1.413796344);(105.0334912,6.550485035);(107.0491413,3.324948494);(121.0284058,4.073511945);(123.0440559,7.537446955);(133.0284058,4.216725939);(135.0440559,1.750194691);(141.0334912,1.59115341);(145.0284058,2.871691274);(147.0440559,4.992187796);(159.0440559,0.9916361381);(161.0597059,1.029434103);(171.0440559,1.044807339);(175.075356,0.8725322391);(187.075356,2.095193409);(199.075356,0.8936331148);(239.0702706,1.475848082);(241.0859207,1.438211963);(251.0702706,1.04199036);(267.1015708,1.028039867);(307.1328709,1.503342675);(309.1121354,1.683197834) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.029503,11.69231216);(123.045153,2.477708507);(201.0921032,5.49345071);(267.0662824,2.050042332);(305.118318,2.180630056);(323.1288827,62.04137755) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (121.029503,10.60563961);(145.029503,1.614675689);(147.045153,4.932677144);(175.0764532,19.96674793);(239.0713678,2.523930844);(267.0662824,4.664365641);(293.118318,3.91831686);(295.0975825,1.881675491);(295.133968,2.531985511);(297.1132326,1.848828614);(305.118318,2.12439251);(323.1288827,24.15371368) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (93.03458836,2.669789185);(105.0345884,1.01487908);(109.0658885,1.037877522);(117.0345884,7.371743035);(119.0502384,0.9228513188);(121.029503,10.27939001);(123.045153,1.27281323);(133.029503,3.053901797);(145.029503,1.631728865);(157.0658885,0.8638826287);(159.045153,7.287108668);(175.0764532,5.086400926);(185.0608031,1.270854275);(197.0608031,0.8379713127);(199.0764532,1.170003073);(201.0921032,1.140008895);(207.045153,1.921653496);(209.0608031,5.740309183);(211.0764532,3.538101097);(213.0557177,0.8040527156);(237.0557177,2.261876113);(239.0713678,3.905267682);(255.0662824,1.428382034);(265.0870179,0.9477768166);(265.1234034,1.003210663);(279.1026679,2.715744857);(291.1026679,1.866036811);(293.118318,1.07931043);(295.133968,0.9658013354);(305.118318,1.32561319);(307.0975825,1.350707644) |
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