theograndin I
PubChem CID: 11156985
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| Compound Synonyms | THEOGRANDIN I, H7Z3V79EXC, 637004-62-7, (2S,3R,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl)oxy)-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid, Isoscutellarein 8-o-beta-D-glucuronide 3''-O-sulfate, Isoscutellarein 8-O-beta-D-glucuronopyranoside 3''-O-sulfate, beta-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl, 3-(hydrogen sulfate), UNII-H7Z3V79EXC, CHEMBL460972, DTXSID801045348, Q15427882, ISOSCUTELLAREIN 8-O-.BETA.-D-GLUCURONIDE 3''-O-SULFATE, ISOSCUTELLAREIN 8-O-.BETA.-D-GLUCURONOPYRANOSIDE 3''-O-SULFATE, (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-8-YL, 3-(HYDROGEN SULFATE) |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H18O15S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUJCBFMBNQPWBK-DLSLMLROSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -1.424 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.005 |
| Compound Name | theograndin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.037 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 542.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8624474000000015 |
| Inchi | InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-15(27)18(36-37(30,31)32)14(26)19(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15+,18-,19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Sulphureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Chekiangensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Argenteum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thamnosma Rhodesica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all