Medicocarpin
PubChem CID: 44257429
Connections displayed (default: 10).
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| Compound Synonyms | Medicocarpin, Medicarpin-3-O-glucoside, CCA76670, LMPK12070005 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Description | Isolated from roots of Medicago sativa (alfalfa) and Trifolium repens (white clover). Medicocarpin is found in many foods, some of which are alfalfa, herbs and spices, pulses, and tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-[(9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVEMGMOWXQUWRD-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.888 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.977 |
| Synonyms | (-)-medicocarpin, Medicarpin 3-O-glucoside, Medicarpin-3-o-glucoside, Medicocarpin, (-)-Medicocarpin, Medicarpin-3-O-glucoside |
| Compound Name | Medicocarpin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.053786612903226 |
| Inchi | InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Andira Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all