Tuberosin
PubChem CID: 5318770
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| Compound Synonyms | Tuberosin, 41347-45-9, (1R,13R)-7,7-Dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol, (-)-Tuberosin, SCHEMBL21065388, GLXC-19127, AKOS040762458, XT161526, (+)-Tuberosine, (6aR,13aR)-10,10-Dimethyl-6H,10H-pyrano[3',2':5,6]benzofuro[3,2-c][1]benzopyran-3,6a(13aH)-diol, Tuberosine |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | Tuberosin is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Tuberosin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Tuberosin can be found in potato, which makes tuberosin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C20H18O5 |
| Inchi Key | ZBTYHECJEINCMD-QUCCMNQESA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | (+)-Tuberosine, Kakkonein, Tuberosin |
| Compound Name | Tuberosin |
| Kingdom | Organic compounds |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)O[C@H]4[C@@]3(COC5=C4C=CC(=C5)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all