puberulin B
PubChem CID: 10452595
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| Compound Synonyms | puberulin B, CHEMBL485457, [(1S,5R,6S,7S,8S)-6-(1,3-benzodioxol-5-yl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,5R,6S,7S,8S)-6-(1,3-benzodioxol-5-yl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCYNORHWGQHDLP-IIVBGBTBSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.938 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.603 |
| Compound Name | puberulin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8697250285714295 |
| Inchi | InChI=1S/C22H24O6/c1-5-6-15-10-22(25-4)12(2)18(19(20(15)24)21(22)28-13(3)23)14-7-8-16-17(9-14)27-11-26-16/h5,7-10,12,18-19,21H,1,6,11H2,2-4H3/t12-,18+,19-,21-,22+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]2[C@@H]([C@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Puberulum (Plant) Rel Props:Source_db:cmaup_ingredients