(+)-Basellasaponin B
PubChem CID: 85166230
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| Compound Synonyms | (+)-Basellasaponin B |
|---|---|
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 68.0 |
| Description | Constituent of Basella rubra (Malabar spinach). Basellasaponin B is found in green vegetables and malabar spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(carboxymethoxy)-7-[[4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
| Nih Violation | True |
| Class | Azoles |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Oxazoles |
| Molecular Formula | C47H68O21 |
| Inchi Key | BZWGXDPFKVWKCE-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | (+)-Basellasaponin B, Basellasaponin B, (+)-Basellasaponin b |
| Compound Name | (+)-Basellasaponin B |
| Kingdom | Organic compounds |
| Exact Mass | 968.425 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 968.425 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 969.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C47H68O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,20,22-26,28-34,36-37,40,48,52-55,61H,8-19H2,1-6H3,(H,50,51)(H,56,57)(H,58,59) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 2,4,5-trisubstituted oxazoles |
- 1. Outgoing r'ship
FOUND_INto/from Basella Rubra (Plant) Rel Props:Source_db:fooddb_chem_all