2beta,3beta,4beta-Trihydroxycelapanol
PubChem CID: 76323428
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| Compound Synonyms | CHEMBL2272207, 2BETA,3BETA,4BETA-TRIHYDROXYCELAPANOL |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NDGYPTLRFYJRBP-SJXUQEJZSA-N |
| Fcsp3 | 0.5142857142857142 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | 2beta,3beta,4beta-Trihydroxycelapanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.252 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,3S,4S,5R,6R,7R,8S,9S)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.696532770212767 |
| Inchi | InChI=1S/C35H40O12/c1-19(36)42-25-24-18-35(47-32(24,4)5)33(6,27(25)45-30(39)22-14-10-8-11-15-22)28(46-31(40)23-16-12-9-13-17-23)26(43-20(2)37)29(34(35,7)41)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24-,25-,26-,27-,28-,29-,33+,34-,35+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2C[C@]3([C@]([C@H]1OC(=O)C4=CC=CC=C4)([C@H]([C@@H]([C@@H]([C@]3(C)O)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC2(C)C |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H40O12 |
- 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