Ginsenoside B2
PubChem CID: 441921
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| Compound Synonyms | Ginsenoside Re, 52286-59-6, Ginsenoside B2, Panaxoside RE, ginsenoside-Re, Sanchinoside Re, Chikusetsusaponin IVc, UNII-46F3R0BL3I, NSC 308877, NSC-308877, 46F3R0BL3I, CHEBI:77148, (20S)-ginsenoside Re, EINECS 257-814-6, MFCD00133369, CHEMBL510095, b-D-Glucopyranoside,(3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside, Ginsenoside B2, Panaxoside Re, Sanchinoside Re, Ginsenoside Re (Standard), SCHEMBL669738, HY-N0044R, DTXSID801317298, GLXC-13358, EX-A6794, HY-N0044, BDBM50378779, s3811, AKOS025310861, CCG-270589, CS-3838, DB14815, OG09285, NCGC00483098-01, 1ST40093, 2-O-(6-Deoxy-alpha-L-mannopyranosyl)-(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl-beta-D-glucopyranoside, AC-33946, beta-D-Glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, G0551, C08944, Q27105064, GINSENOSIDE RE (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG), (3b,6a,12b)-20-(b-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-20-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,12-DIHYDROXYDAMMAR-24-EN-6-YL 2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, GINSENOSIDE RE (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC] |
|---|---|
| Topological Polar Surface Area | 298.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Uniprot Id | Q72547, P11388, P11387 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C48H82O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWAOOJDMFUQOKB-WCZZMFLVSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -2.969 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.936 |
| Compound Name | Ginsenoside B2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 946.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.55 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 947.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.909529200000006 |
| Inchi | InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all