Gentirigeoside B
PubChem CID: 44422965
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| Compound Synonyms | GENTIRIGEOSIDE B, (2S,4S,5S)-2-((3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-((2R,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-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid, (2S,4S,5S)-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,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-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid, CHEMBL373433 |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,4S,5S)-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,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-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C42H70O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNUUVFFIXUPTJZ-NHCLQTPTSA-N |
| Fcsp3 | 0.9761904761904762 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Gentirigeoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 846.461 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 846.461 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 847.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.171531000000006 |
| Inchi | InChI=1S/C42H70O17/c1-37(2)33(52)21(46)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(39(4,18-45)24(38)10-14-41(25,40)6)57-35-32(30(50)28(48)23(17-44)56-35)58-34-31(51)29(49)27(47)22(16-43)55-34/h19-35,43-52H,7-18H2,1-6H3,(H,53,54)/t19-,20+,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,38+,39-,40-,41-,42+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]7(C[C@@H]([C@@H](C(O7)(C)C)O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients