Gentirigeoside C
PubChem CID: 44422966
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| Compound Synonyms | GENTIRIGEOSIDE C, (2S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-2-((3S,4S,5R,8R,9R,10R,13R,14R,17S)-4,8,10,14-tetramethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)oxane-2-carboxylic acid, (2S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxane-2-carboxylic acid, CHEMBL373539 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C42H70O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQYVSJSIOILIQJ-CUWSSRGUSA-N |
| Fcsp3 | 0.9761904761904762 |
| Logs | -2.746 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.642 |
| Compound Name | Gentirigeoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 846.461 |
| Formal Charge | 0.0 |
| 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 | -5.171531000000003 |
| Inchi | InChI=1S/C42H70O17/c1-37(2)33(52)21(45)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(58-35-32(51)30(49)28(47)23(17-44)57-35)39(4,24(38)10-14-41(25,40)6)18-55-34-31(50)29(48)27(46)22(16-43)56-34/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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sphenoclea Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all