Capsicoside C1
PubChem CID: 157010103
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| Compound Synonyms | Capsicoside C1 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Description | Capsicoside c1 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 c1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Capsicoside c1 can be found in a number of food items such as orange bell pepper, red bell pepper, green bell pepper, and pepper (c. annuum), which makes capsicoside c1 a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C44H72O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWAWMGXCAPZVKB-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 8.0 |
| Synonyms | Capsicoside C1, Spirostane-2,3-diol, (2b,3b,5a,25R)-form, 3-O-[b-D-Xylopyranosyl-(1->3)-b-D-glucopyranosyl-(1->4)-b-D-galactopyranoside] |
| Compound Name | Capsicoside C1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.472 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 888.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 889.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.981560399999999 |
| Inchi | InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-40-35(53)33(51)37(29(15-46)59-40)60-41-36(54)38(32(50)28(14-45)58-41)61-39-34(52)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all