13-O-(2-methylbutyryl)-4-deoxy-4alpha-phorbol
PubChem CID: 118727932
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| Compound Synonyms | CHEMBL3400661, BDBM50067481, 13-O-(2-methylbutyryl)-4-deoxy-4alpha-phorbol |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSIXYKVIRINGAR-ZEYVMIHRSA-N |
| Fcsp3 | 0.76 |
| Logs | -4.127 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.092 |
| Compound Name | 13-O-(2-methylbutyryl)-4-deoxy-4alpha-phorbol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3825534000000013 |
| Inchi | InChI=1S/C25H36O6/c1-7-12(2)22(29)31-25-20(23(25,5)6)18-10-15(11-26)9-16-17(8-13(3)19(16)27)24(18,30)14(4)21(25)28/h8,10,12,14,16-18,20-21,26,28,30H,7,9,11H2,1-6H3/t12?,14-,16-,17-,18+,20-,21-,24+,25-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@@H]4[C@H]([C@]3([C@@H]([C@H]2O)C)O)C=C(C4=O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients