Papuaforin A
PubChem CID: 11811708
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| Compound Synonyms | PAPUAFORIN A, (1S,9R,11R)-1,4,4,10,10-Pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione, (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo(7.3.1.02,7)trideca-2(7),5-diene-8,13-dione, CHEMBL518470, 350027-98-4 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C26H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSVUKSQJGVQKBT-CXAHNHKCSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -5.378 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.615 |
| Compound Name | Papuaforin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.655634 |
| Inchi | InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)21-18(12-13-23(5,6)30-21)20(28)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1 |
| Smiles | CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H](C2(C)C)CC=C(C)C)C)OC(C=C3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients