Miyabenol C
precursor
Showing entry for Miyabenol C
Identification
- PhytoHub ID
- PHUB000342
- Name
- Miyabenol C
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 680.709
- Monoisotopic Mass
- 680.20463261
- Chemical Formula
- C42H32O9
- IUPAC Name
- 5-{6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol
- InChI Key
- RKFYYCKIHVEWHX-ZSIDMBOMSA-N
- InChI Identifier
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38?,40-,41?,42+/m0/s1
- SMILES
OC1=CC=C(\C=C\C2=C3[C@@H]([C@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
- Structure
Structure for Miyabenol C
Calculated Properties
- Solubility (ALOGPS)
- 1.10e-03 g/l
- LogS (ALOGPS)
- -5.79
- LogP (ALOGPS)
- 5.95
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 6
- Polar Surface Area
- 160.07
- Refractivity
- 192.62349999999998
- Polarizability
- 70.6890349509129
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.904847081821337
- pKa (strongest acidic)
- 8.42129146856062
- Number of Rings
- 8
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- 2-arylbenzofuran flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- 2-arylbenzofuran flavonoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "1-phenylcoumarans", "Alkyl aryl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds", "Resorcinols", "Stilbenes", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-phenylcoumaran", "2-arylbenzofuran flavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Coumaran", "Ether", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Resorcinol", "Stilbene", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (107.0496898,3.132844186);(109.0653399,1.669496703);(119.0496898,1.429180237);(123.0446045,0.9839103731);(227.0708192,2.204371427);(245.0813839,1.9123608);(335.0919486,1.525175555);(345.112684,1.02170327);(347.0919486,1.241465465);(347.1283341,0.7152900225);(349.1075986,0.9623072013);(433.1075986,1.028471867);(451.1181633,1.187407469);(471.1443781,1.832463526);(553.128728,0.6856964946);(555.1443781,2.176166504);(557.1600281,2.52056689);(559.1756782,2.959059009);(561.1549428,1.29194406);(561.1913283,1.319382867);(571.1392927,3.319497822);(571.1756782,1.02170327);(573.1549428,0.817508064);(573.1549428,5.495521719);(575.1705928,4.363298137);(575.1705928,2.963709587);(587.1705928,0.7993240189);(587.1705928,1.379886233);(651.201893,0.9889355622);(663.201893,7.426659794);(681.2124576,39.62469187) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (107.0496898,4.749193552);(119.0496898,2.563136938);(121.0289544,3.361747487);(123.0446045,3.542145627);(125.0602545,2.31176929);(227.0708192,4.572060232);(245.0813839,2.915478778);(335.0919486,2.080907831);(345.112684,1.576880094);(347.0919486,4.245477326);(349.1075986,3.384621329);(351.1232487,2.248254863);(467.1130779,1.455293787);(471.1443781,2.326957017);(555.1443781,1.535811367);(557.1236426,2.507017735);(561.1549428,1.600395924);(571.1392927,9.845906766);(571.1756782,1.576880094);(573.1549428,1.916854374);(573.1549428,5.927757588);(575.1705928,3.707566576);(575.1705928,3.280025616);(587.1705928,4.832306489);(587.1705928,2.372047772);(637.1862429,1.955972006);(639.201893,1.963145354);(651.201893,2.022052151);(651.201893,2.119381285);(663.201893,5.784770514);(681.2124576,5.718184236) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (79.01838972,1.818605119);(107.0496898,5.341240579);(109.0653399,2.015510507);(111.0446045,2.388288009);(111.08099,1.981555307);(119.0496898,2.848348352);(127.0759046,2.613638483);(129.0915547,3.1983188);(223.0759046,1.983353059);(229.0864693,4.018668426);(331.097034,1.847086979);(347.0919486,5.825534882);(349.1075986,2.548834313);(433.1075986,3.213139578);(435.1232487,3.372186904);(437.1025133,2.089282432);(451.1181633,6.001689414);(453.1338134,6.348216825);(467.1130779,2.738247182);(469.128728,2.989132677);(535.1181633,1.866132654);(537.1338134,1.912339825);(537.1338134,2.598894869);(553.128728,3.096935536);(557.1600281,4.809287779);(561.1913283,5.456844194);(569.1236426,1.809105015);(571.1392927,3.151985419);(573.1549428,2.730323762);(651.201893,1.799669927);(663.201893,5.587603192) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (93.03403978,0.2120490627);(107.0496898,0.2985339679);(109.0289544,1.396428515);(121.0289544,0.2132486065);(209.0602545,0.5780415926);(225.0551691,1.152056629);(227.0708192,0.2878989005);(243.0657338,1.13402774);(245.0813839,0.2866344131);(333.0762985,0.1796104435);(335.0919486,1.388749517);(343.097034,0.1598879967);(345.112684,1.052474797);(435.1232487,0.5665237077);(453.1338134,0.5733600918);(469.128728,1.147832536);(557.1600281,0.9081700139);(569.1600281,0.1589048887);(573.1549428,0.2408366815);(585.1549428,1.315091221);(609.1913283,0.4013155846);(637.1862429,0.369741877);(637.1862429,0.3615773169);(647.1705928,0.201018996);(647.1705928,0.2255891468);(649.1862429,0.2521242754);(649.1862429,0.4662580473);(653.1811575,0.3725287257);(661.1862429,4.585222383);(663.1655074,0.2403941456);(679.1968076,79.27386818) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,1.809204466);(93.03403978,0.7631442747);(105.0340398,0.6092935122);(107.0496898,0.6697413319);(109.0289544,4.347188902);(121.0289544,1.49431818);(209.0602545,0.6119017856);(225.0551691,1.296809708);(243.0657338,0.9739103984);(327.1021193,1.207979369);(335.0919486,4.145157298);(343.097034,1.038398802);(345.112684,7.821897756);(469.128728,1.095922973);(557.1600281,2.076525643);(569.1600281,0.9932725235);(573.1549428,1.585127169);(573.1549428,1.931915451);(585.1549428,3.307372961);(635.1705928,1.807242066);(635.1705928,0.8790355559);(637.1862429,2.578157636);(637.1862429,2.929626673);(647.1705928,1.146841482);(647.1705928,1.780411195);(649.1862429,0.7719629672);(649.1862429,1.235173117);(653.1811575,0.8531088069);(661.1862429,7.579234299);(663.1655074,1.533306953);(679.1968076,39.12681674) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (93.03403978,19.47358037);(105.0340398,2.446046786);(109.0289544,3.77174699);(121.0289544,1.528449052);(209.0602545,3.819818397);(211.0759046,1.539504222);(225.0551691,2.434717146);(267.0657338,1.729407407);(269.0813839,1.451933287);(327.1021193,2.391429354);(341.0813839,6.568790219);(343.097034,1.645198392);(345.112684,3.333076961);(453.1338134,2.296826712);(493.128728,2.722657158);(495.1443781,1.451933287);(555.1443781,1.621108068);(557.1600281,3.631295657);(559.1756782,3.855057414);(567.1443781,1.931378818);(573.1549428,2.150234696);(583.1392927,1.348651738);(585.1549428,3.486711977);(635.1705928,1.477572067);(637.1862429,3.002363647);(637.1862429,3.522068481);(647.1705928,1.451578943);(647.1705928,1.702706099);(649.1862429,1.667365445);(649.1862429,2.288341018);(661.1862429,8.258450194) |
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