Capsianside II
PubChem CID: 131751202
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| Compound Synonyms | Capsianside II |
|---|---|
| Topological Polar Surface Area | 396.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 75.0 |
| Description | Constituent of fruits of Capsicum annuum. Capsianoside II is found in many foods, some of which are italian sweet red pepper, pepper (c. annuum), herbs and spices, and green bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[2-[(2E,6Z,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | -2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Molecular Formula | C50H84O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFBYZSYLZUMCFV-CVVMOWQVSA-N |
| Fcsp3 | 0.84 |
| Rotatable Bond Count | 24.0 |
| Synonyms | Capsianoside II, Capsianside II, 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+), 3-O-[4-Hydroxycinnamoyl-(->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside, Peonidin 3-(6''-P-coumarylglucoside)-5-glucoside |
| Compound Name | Capsianside II |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.53 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1085.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -3.5163214000000074 |
| Inchi | InChI=1S/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12-,23-16+,24-15+ |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC/C(=C/CC/C(=C\CC/C(=C/CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)/C)/C)/C)C)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Diterpene glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all