Papuaforin E
PubChem CID: 11027256
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| Compound Synonyms | PAPUAFORIN E, (1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo(7.3.1.02,7)trideca-2(7),5-diene-8,13-dione, (1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione, CHEMBL459419, 350028-02-3 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C31H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJWIFMCUHVVWDK-IVOSJFOISA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -5.761 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.959 |
| Compound Name | Papuaforin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 480.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1147718000000015 |
| Inchi | InChI=1S/C31H44O4/c1-19(2)12-11-16-30(10)22(14-13-20(3)4)18-29(9)26-23(15-17-28(7,8)35-26)25(33)31(30,27(29)34)24(32)21(5)6/h12-13,15,17,21-22H,11,14,16,18H2,1-10H3/t22-,29+,30+,31-/m1/s1 |
| Smiles | CC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(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