Capsicoside B1
PubChem CID: 73800784
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| Compound Synonyms | Capsicoside B1, 2-(4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 108027-19-6 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | BOFSXGGSAUTBNA-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 6.0 |
| Synonyms | Capsicoside B1, Ferrocytochrome b1, Petunioside D |
| Heavy Atom Count | 53.0 |
| Compound Name | Capsicoside B1 |
| Description | Capsicoside b1 is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside b1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Capsicoside b1 can be found in a number of food items such as red bell pepper, yellow bell pepper, orange bell pepper, and pepper (c. annuum), which makes capsicoside b1 a potential biomarker for the consumption of these food products. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 756.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.258347399999998 |
| Inchi | InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-35-33(47)31(45)34(27(15-41)51-35)52-36-32(46)30(44)29(43)26(14-40)50-36/h17-36,40-47H,5-16H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1 |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H64O14 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all