Capsianoside F
PubChem CID: 14610540
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| Compound Synonyms | Capsianside F, Capsianoside F, AKOS040736141 |
|---|---|
| Topological Polar Surface Area | 580.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 119.0 |
| Description | Constituent of the fruit of Capsicum annuum. Capsianoside F is found in many foods, some of which are pepper (c. annuum), herbs and spices, red bell pepper, and green bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3300.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-2-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (2E,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C82H134O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIQPUQZGYSYODK-BEVCFCNGSA-N |
| Fcsp3 | 0.7926829268292683 |
| Rotatable Bond Count | 43.0 |
| Synonyms | Capsianoside F, Capsianside F |
| Compound Name | Capsianoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1710.86 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1710.86 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1711.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -7.868009400000008 |
| Inchi | InChI=1S/C82H134O37/c1-13-81(11,118-79-71(62(97)56(91)49(35-85)111-79)116-76-64(99)59(94)54(89)47(33-83)109-76)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)70(53(88)46(10)107-74)115-78-66(101)61(96)58(93)51(113-78)38-106-75-67(102)69(52(87)45(9)108-75)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(63(98)57(92)50(36-86)112-80)117-77-65(100)60(95)55(90)48(34-84)110-77/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+/t45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76-,77-,78-,79-,80-,81+,82+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)OC/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/C)/C)/C)C)O)O)O)O)O)OC(=O)/C(=C/CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)/C)/C)/C)O |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all