[(2S,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,4R,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoate
PubChem CID: 162805792
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| Topological Polar Surface Area | 521.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 109.0 |
| Description | Constituent of the fruit of Capsicum annuum. Capsianside B is found in many foods, some of which are yellow bell pepper, red bell pepper, fruits, and green bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3000.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2S,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,4R,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C76H124O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRLBTECIKSGMOX-ROYULSNYSA-N |
| Fcsp3 | 0.7763157894736842 |
| Rotatable Bond Count | 40.0 |
| Synonyms | Capsianside B, Cyclobutyl radical |
| Compound Name | [(2S,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,4R,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1564.8 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1564.8 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1565.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -7.462329000000004 |
| Inchi | InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+/t43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70-,71-,72-,73-,74-,75+,76+/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/[C@@H](C/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)/C)O)/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