(2alpha,3beta,5alpha)-26-(beta-D-Glucopyranosyloxy)-2-hydroxy-22-methoxyfurost-25(27)-en-3-yl O-beta-D-glucopyranosyl-(1->3)-O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
PubChem CID: 10898580
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| Compound Synonyms | Capsicoside E, 446290-90-0, (2alpha,3beta,5alpha)-26-(beta-D-Glucopyranosyloxy)-2-hydroxy-22-methoxyfurost-25(27)-en-3-yl O-beta-D-glucopyranosyl-(1->3)-O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside, (2alpha,3beta,5alpha)-26-(beta-D-Glucopyranosyloxy)-2-hydroxy-22-methoxyfurost-25(27)-en-3-yl O-beta-D-glucopyranosyl-(1->3)-O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-glucopyranosyl-(1->3)]-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside, CHEMBL2271378, DTXSID701098263, (2I+/-,3I(2),5I+/-)-26-(I(2)-D-Glucopyranosyloxy)-2-hydroxy-22-methoxyfurost-25(27)-en-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside, 26-O-beta-D-Glucopyranosyl-22-O-methyl-5alpha-furost-25(27)-en-2alpha,3beta,22ksi,26-tetraol-3-O-beta-D-glucopyranosyl(1->3)-beta-D-glucopyranosyl(1->2)-[beta-D-glucopyranosyl(1->3)]-beta-D-glucopyranosyl(1->4)-beta-D-galactopyranoside |
|---|---|
| Topological Polar Surface Area | 554.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 99.0 |
| Description | Saponin isolated from the seeds of C. annuum L. variety acuminatum. Capsicoside E is found in many foods, some of which are yellow bell pepper, pepper (c. annuum), orange bell pepper, and green bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2630.0 |
| Database Name | fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylidenebutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | -5.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C64H106O35 |
| Inchi Key | PRHKAXKZWQKOLN-FFYBEAOXSA-N |
| Rotatable Bond Count | 23.0 |
| Synonyms | 26-O-beta-d-glucopyranosyl-22-O-methyl-5alpha-furost-25(27)-en-2alpha,3beta,22ksi,26-tetraol-3-O-beta-d-glucopyranosyl(1->3)-beta-d-glucopyranosyl(1->2)-[beta-d-glucopyranosyl(1->3)]-beta-d-glucopyranosyl(1->4)-beta-d-galactopyranoside |
| Substituent Name | Steroidal saponin, Furostane-skeleton, Oligosaccharide, Hydroxysteroid, 2-hydroxysteroid, Fatty acyl glycoside, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Fatty acyl, Oxane, Saccharide, Oxolane, Cyclic alcohol, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | (2alpha,3beta,5alpha)-26-(beta-D-Glucopyranosyloxy)-2-hydroxy-22-methoxyfurost-25(27)-en-3-yl O-beta-D-glucopyranosyl-(1->3)-O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside |
| Kingdom | Organic compounds |
| Exact Mass | 1434.65 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1434.65 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1435.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(=C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all