Hispaglabridin A
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
Structure for Hispaglabridin A
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
External Links
No external links
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05422664,2.424273056);(69.06987671,1.34980904);(73.06479133,1.299800014);(85.06479133,0.9225509045);(133.0284058,1.042511216);(175.075356,7.564244275);(187.075356,7.864301854);(189.0910061,20.35624197);(191.1066561,3.338743504);(193.1223062,1.417280479);(195.1379563,1.516448013);(215.1066561,1.519199723);(337.1434356,3.452758125);(349.1434356,2.187036477);(351.1590856,2.475946111);(361.1798211,0.9567067532);(375.1954711,1.718290253);(393.2060358,19.22924283) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,0.9610047297);(55.05422664,8.065698326);(65.03857658,0.8730494433);(69.06987671,4.028693137);(73.06479133,1.90964733);(121.0284058,1.353863277);(133.0284058,2.074134239);(135.0440559,1.073491552);(147.0440559,2.070347065);(159.0440559,0.9129045611);(173.0597059,1.288896048);(175.075356,8.539639509);(177.0910061,0.9625147207);(179.1066561,0.8834262826);(187.075356,6.748298428);(189.0910061,10.39752434);(191.1066561,1.204024686);(213.0910061,2.107242748);(215.1066561,2.395575597);(217.1223062,1.273041977);(233.1172208,1.012428139);(321.1121354,1.006091634);(335.1277855,2.17810406);(337.1434356,3.643122593);(349.1434356,0.9129391002);(351.1590856,1.709973541);(363.1954711,1.661266312);(365.2111212,1.36961468);(375.1954711,1.974068046);(377.1747357,2.648330408);(393.2060358,2.260260938) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.13923333);(49.00727645,0.8599933901);(53.03857658,1.164516311);(55.05422664,11.93503188);(57.06987671,1.412278526);(65.03857658,8.295981085);(67.05422664,2.916159193);(69.06987671,2.771523513);(105.0334912,1.367739126);(119.0491413,1.690372165);(121.0284058,1.640263757);(133.0284058,5.565827549);(133.0647913,1.044910993);(135.0440559,2.591299981);(145.0284058,1.578180258);(147.0440559,3.638441428);(149.0597059,1.547170249);(161.0597059,1.21199063);(175.075356,0.9686040239);(187.075356,1.579475598);(189.0910061,3.691022582);(201.0910061,1.054381479);(213.0910061,1.021245884);(215.1066561,1.123819888);(279.0651853,1.146385283);(281.0808353,0.9402778603);(361.1798211,1.170458358);(363.1954711,1.253614171);(365.2111212,1.073981669);(375.1954711,2.292197633);(377.1747357,1.193281208) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (187.0764532,10.79496815);(189.0921032,2.619119326);(203.1077533,5.024012293);(215.1077533,3.397255524);(323.1288827,2.074285084);(373.1809182,2.039405795);(391.1914829,55.84064637) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (69.07097387,0.8961214614);(109.029503,1.209547744);(159.045153,2.30675891);(161.0608031,1.053130907);(173.0608031,1.370603876);(175.0764532,3.322230723);(177.0921032,13.08142682);(185.0971886,0.8662223113);(187.0764532,6.55885503);(213.0921032,3.465686454);(215.1077533,11.92332793);(307.133968,1.838554508);(323.1288827,3.072855294);(335.1288827,3.01313861);(361.1809182,2.909726656);(363.1601828,1.044149083);(363.1965683,3.45112509);(365.1758329,1.26150207);(373.1809182,1.55566665);(375.1601828,1.423342908);(391.1914829,14.47148273) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.0553238,1.058955046);(105.0345884,1.839688006);(131.0502384,3.932979762);(135.045153,1.507802435);(159.045153,1.590872823);(161.0608031,1.598757156);(171.045153,2.346684419);(173.0608031,2.78928522);(175.0764532,1.570988252);(175.1128387,1.460851007);(177.0921032,5.66286878);(185.0971886,1.237242766);(187.0764532,5.793863319);(189.0921032,1.239300908);(199.0764532,2.416944238);(201.0921032,1.665869122);(203.1077533,1.653688388);(215.1077533,1.508288981);(239.0713678,1.334703624);(275.1077533,1.156619566);(277.1234034,1.985487099);(279.1390534,2.536862176);(293.118318,1.424969968);(307.133968,2.732584948);(333.1496181,1.7313603);(335.1652682,1.080623097);(347.1652682,2.562032572);(359.1652682,1.83557141);(365.1758329,1.415691927);(373.1809182,1.918773462);(375.1601828,2.003632314) |
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