Cerasin
precursor
Showing entry for Cerasin
Identification
- PhytoHub ID
- PHUB001885
- Name
- Cerasin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 330.336
- Monoisotopic Mass
- 330.1103383
- Chemical Formula
- C18H18O6
- IUPAC Name
- (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
- InChI Key
- CWMMCBXYWVPWJL-FNORWQNLSA-N
- InChI Identifier
InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+
- SMILES
COC1=CC(OC)=C(\C=C\C(=O)C2=C(OC)C=C(O)C=C2O)C=C1
- Structure
Structure for Cerasin
Calculated Properties
- Solubility (ALOGPS)
- 1.72e-02 g/l
- LogS (ALOGPS)
- -4.28
- LogP (ALOGPS)
- 3.02
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 85.22
- Refractivity
- 90.22839999999998
- Polarizability
- 34.15282508270362
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.382754120389406
- pKa (strongest acidic)
- 7.197876875754718
- Number of Rings
- 2
- 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
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Linear 1,3-diarylpropanoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Chalcones and dihydrochalcones
- Direct Parent Name
- 2'-Hydroxychalcones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Aryl ketones", "Benzoyl derivatives", "Cinnamic acids and derivatives", "Cinnamylphenols", "Dimethoxybenzenes", "Enones", "Hydrocarbon derivatives", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Resorcinols", "Styrenes", "Vinylogous acids"]
- External Descriptor Annotations
- ["Chalcones and dihydrochalcones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl ketone", "Benzenoid", "Benzoyl", "Cinnamic acid or derivatives", "Cinnamylphenol", "Dimethoxybenzene", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Resorcinol", "Styrene", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (139.0389705,5.469230969);(151.075356,3.8243705);(163.075356,2.274206437);(167.0338851,2.880076355);(181.0495352,2.079313126);(299.0914,7.68528637);(301.1070501,2.411544381);(313.1070501,9.433999882);(331.1176147,44.40248245) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (53.00219107,1.153302583);(137.0597059,2.223887428);(139.0389705,2.241051339);(139.075356,2.032082702);(141.0546206,1.401218804);(149.0233204,0.9321965066);(151.0389705,0.9393241925);(151.075356,5.066391931);(161.0597059,0.7659331572);(163.075356,2.983914307);(165.0182351,1.974023625);(167.0338851,10.20718278);(169.0495352,1.745374228);(175.0389705,0.8498996494);(181.0495352,1.400450301);(191.0338851,0.8876040744);(191.0702706,5.484824667);(193.0495352,3.465276054);(207.0651853,1.00142251);(271.0600999,1.266999481);(273.0757499,2.451568321);(277.1070501,1.547728674);(281.0808353,1.093097505);(287.0914,1.180463274);(299.0914,5.582514783);(301.1070501,1.621025658);(303.1227001,0.8960878149);(313.1070501,4.773194574);(315.0863146,1.845307108);(331.1176147,11.31586569) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (53.00219107,1.289459885);(55.01784114,3.264162326);(83.01275576,1.755110305);(95.04914126,1.109171586);(97.02840582,4.790571462);(99.04405588,1.208763412);(107.0491413,2.512884563);(111.0440559,1.284670526);(121.0647913,1.21355468);(123.0440559,1.403626322);(131.0491413,2.728607104);(133.0647913,2.509037579);(135.0440559,1.446082398);(137.0233204,1.803519379);(137.0597059,1.317543517);(139.0389705,7.905335034);(141.0546206,1.283032224);(149.0233204,1.419129041);(149.0597059,1.216822316);(151.075356,1.548749257);(163.0389705,1.880853126);(163.075356,4.201712298);(165.0182351,1.310920369);(167.0338851,2.498191452);(271.0600999,1.10445632);(273.0757499,1.215711741);(275.0914,2.604873082);(287.0914,1.327444286);(301.1070501,3.583949375);(303.1227001,1.551759527);(315.0863146,2.919287002) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (139.0400677,11.67714658);(163.0764532,3.962522874);(167.0349823,4.369438124);(297.0768471,2.427893067);(311.0924972,3.191172101);(329.1030618,55.68804124) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (97.02950298,1.874287865);(109.029503,2.536848659);(137.0608031,1.608502675);(139.0400677,25.05590934);(147.045153,2.31234354);(159.045153,1.41269049);(161.0608031,1.420002083);(163.0764532,2.550901977);(165.0193322,1.429195875);(175.0400677,2.655344523);(189.0557177,3.14056674);(191.0713678,2.029399584);(271.061197,2.982998454);(273.0768471,2.072729532);(275.0924972,1.53169681);(283.061197,2.543335567);(297.0768471,2.126039012);(301.1081472,3.556767776);(311.0924972,1.672601805);(313.0717617,5.479565645);(329.1030618,10.75230277) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.0189383,6.074100612);(57.03458836,1.004968202);(81.03458836,1.372555635);(83.01385292,1.914379131);(97.02950298,4.099566246);(109.029503,2.178041996);(137.0608031,1.946901383);(139.0400677,12.66446724);(147.045153,3.397764955);(151.0036822,1.577557656);(159.045153,1.010065333);(161.0608031,1.155804499);(165.0193322,1.3911978);(167.0349823,0.9422821011);(175.0400677,3.674129566);(189.0557177,1.186019486);(203.0713678,4.193522486);(215.0349823,1.125367796);(227.0713678,1.247159952);(229.0870179,1.039448522);(231.0662824,2.190608447);(233.045547,0.9507846567);(245.0819325,1.372762756);(255.0662824,1.856481246);(257.0819325,1.443864578);(273.0768471,1.061531836);(283.061197,6.017814463);(285.0768471,3.265568481);(297.0768471,0.9643502714);(301.1081472,1.206741507);(313.0717617,2.193119465) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Tart cherry | Fruit, Drupes | Publications | Show |
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