2Beta,3Beta,4Beta,Trihydroxycelarbico
PubChem CID: 46239957
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| Compound Synonyms | 2BETA,3BETA,4BETA,TRIHYDROXYCELARBICO, ((1S,2S,3S,4R,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate, [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate, CHEMBL1076610 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C33H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUXZIMAQBPJZQB-YIBJYTJTSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.311 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.42 |
| Compound Name | 2Beta,3Beta,4Beta,Trihydroxycelarbico |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.221685381818183 |
| Inchi | InChI=1S/C33H38O11/c1-18(34)40-24-25(36)32(6,39)33-26(41-19(2)35)22(30(3,4)44-33)17-23(42-28(37)20-13-9-7-10-14-20)31(33,5)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25+,26-,27+,31-,32+,33-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]([C@@]23[C@@H]([C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients