Calcicolin B
PubChem CID: 44577319
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| Compound Synonyms | calcicolin B, ((1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL511941, 220997-67-1 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPHPJXZKYUHFDK-AIWHPTMGSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.83 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.879 |
| Compound Name | Calcicolin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.112774400000002 |
| Inchi | InChI=1S/C24H32O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)O)C)C(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Calcicola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Adenantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhamnus Disperma (Plant) Rel Props:Source_db:cmaup_ingredients