Theograndin II
PubChem CID: 11272944
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| Compound Synonyms | Theograndin II, AD5X9U279A, 637004-63-8, CHEBI:66218, UNII-AD5X9U279A, Hypolaetin 8-O-beta-D-glucuronopyranoside 3''-O-sulfate, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl, 3-(hydrogen sulfate), hypolaetin-8-O-beta-D-glucuronopyranoside-3''-O-sulfate, 5,7,3',4'-tetrahydroxyflavone-8-O-beta-D-glucopyranoside-3''-O-sulfate, (2S,3R,4S,5R,6S)-6-(2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXOCHROMEN-8-YL)OXY-3,5-DIHYDROXY-4-SULFOOXYOXANE-2-CARBOXYLIC ACID, (2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl 3-O-sulfo-beta-D-glucopyranosiduronic acid, CHEMBL466583, Q27134756, HYPOLAETIN 8-O-beta-D-GLUCURONIDE 3''-O-SULFATE, HYPOLAETIN 8-O-.BETA.-D-GLUCURONIDE 3''-O-SULFATE, HYPOLAETIN 8-O-.BETA.-D-GLUCURONOPYRANOSIDE 3''-O-SULFATE, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL, 3-(HYDROGEN SULFATE) |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H18O16S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRZNGKWFMIBYEF-DLSLMLROSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -1.409 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.058 |
| Compound Name | Theograndin II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.032 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 558.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.732720147368423 |
| Inchi | InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)OS(=O)(=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bidens Sulphureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ophiopogon Chekiangensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Hybridum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Argenteum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Thamnosma Rhodesica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all