[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate
PubChem CID: 10951064
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| Compound Synonyms | CHEMBL477538, BDBM50478559 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C22H18O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOPUKLDLFBJYLS-SNJKDYRCSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.607 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.169 |
| Compound Name | [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.075 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 490.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.605198314285716 |
| Inchi | InChI=1S/C22H18O13/c1-5-17(32-6(2)23)15(27)16(28)22(31-5)33-10-4-8-12-11-7(20(29)35-19(12)14(10)26)3-9(24)13(25)18(11)34-21(8)30/h3-5,15-17,22,24-28H,1-2H3/t5-,15-,16+,17-,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients