Glycyrrhizin-6 inverted exclamation marka inverted exclamation marka-methylester
PubChem CID: 46226470
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| Compound Synonyms | Glycyrrhizin-6 inverted exclamation marka inverted exclamation marka-methylester, 1186016-30-7, Glycyrrhizin-6''-dimethylester, CHEMBL594736, HY-N11976, CS-0890216, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C43H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JENBECQUKVEUTQ-ILVQQCHOSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -3.948 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.068 |
| Compound Name | Glycyrrhizin-6 inverted exclamation marka inverted exclamation marka-methylester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 836.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 836.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 837.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.473107800000005 |
| Inchi | InChI=1S/C43H64O16/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(53)54)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)56-36-31(27(48)26(47)29(57-36)33(50)51)59-35-28(49)24(45)25(46)30(58-35)34(52)55-8/h17,20,22-32,35-36,45-49H,9-16,18H2,1-8H3,(H,50,51)(H,53,54)/t20-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,39+,40-,41-,42+,43+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)C)(C)C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all