Glochierioside B
PubChem CID: 70697827
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| Compound Synonyms | Glochierioside B, CHEBI:65974, (3beta,16beta,22beta)-3-{[3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-16,28-dihydroxyolean-12-en-22-yl benzoate, 22beta-benzoyloxy-3beta,16beta,28-trihydroxyolean-12-ene 3-O-[beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranoside], ((4R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5R)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) benzoate, (3beta,16beta,22beta)-3-((3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl)oxy)-16,28-dihydroxyolean-12-en-22-yl benzoate, [(4R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate, 22beta-benzoyloxy-3beta,16beta,28-trihydroxyolean-12-ene 3-O-(beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranoside), Q27134475 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(4R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C48H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRNFGBBADZIGAQ-OPHXPXDDSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Glochierioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 872.492 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 872.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 873.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.824070903225808 |
| Inchi | InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,41-,42-,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glochidion Eriocarpum (Plant) Rel Props:Source_db:cmaup_ingredients