Coumestrol
precursor
Showing entry for Coumestrol
Identification
- PhytoHub ID
- PHUB000221
- Name
- Coumestrol
- Systematic Name
- Not Available
- Synonyms
- 7,12-Dihydroxycoumestan
- Chrysanthin
- CAS Number
- Not Available
- Average Mass
- 268.224
- Monoisotopic Mass
- 268.037173358
- Chemical Formula
- C15H8O5
- IUPAC Name
- 5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one
- InChI Key
- ZZIALNLLNHEQPJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
- SMILES
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
- Structure
Structure for Coumestrol
Calculated Properties
- Solubility (ALOGPS)
- 2.81e-01 g/l
- LogS (ALOGPS)
- -2.98
- LogP (ALOGPS)
- 2.43
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 79.9
- Refractivity
- 69.61950000000002
- Polarizability
- 26.402221786601075
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.0531035874615458
- pKa (strongest acidic)
- 7.110949661337142
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Coumestans
- Direct Parent Name
- Coumestans
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Angular furanocoumarins", "Benzofurans", "Furans", "Furopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Coumestan flavonoids", "Coumestanes", "an isoflavone", "coumestans", "delta-lactone", "polyphenol"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Angular furanocoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Coumarin", "Coumestan", "Furan", "Furanocoumarin", "Furopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C2C(=C1)OC(=O)C1=C2OC2=CC(O[Si](C)(C)C)=CC=C21) | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 20V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 10V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 30V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 40V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 10V | View Spectrum | |
| LC-MS/MS | ESI-TOF | Not Available | Negative | 50V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 20V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 10V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 30V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 40V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 10V | View Spectrum | |
| LC-MS/MS | ESI-TOF | From Sumner Library | Negative | 50V | View Spectrum | |
| LC-MS/MS | LC-ESI-qTof | From GNPS Library | Positive | V | View Spectrum | |
| LC-MS/MS | Linear Ion Trap | instrument=Thermo Finnigan LTQ | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
| LC-MS/MS | LC-ESI-TOF | instrument=impact HD | negative | V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
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