beta1-Chaconine
PubChem CID: 12302820
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| Compound Synonyms | beta1-Chaconine, B1-Chaconine, Solanidine base + O-Hex-dHex, CHEBI:172316, 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Description | Alkaloid from potato subspecies (Solanum chacoense, Solanum commersonii, Solanum crispum, Solanum tuberosum, Solanum ajanhuiri and Solanum stenotomum, Solanaceae). beta1-Chaconine is found in alcoholic beverages and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | False |
| Class | Tannins |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C39H63NO10 |
| Inchi Key | ZLSYCIYRYZUJCZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | b1-Chaconine, beta-Chaconine, beta(1)-Chaconine, Β1-chaconine |
| Compound Name | beta1-Chaconine |
| Kingdom | Organic compounds |
| Exact Mass | 705.445 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 705.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 705.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3 |
| Smiles | CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all