4a-Deoxyphorbol-12-tiglate-13-isobutyrate
PubChem CID: 73351892
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| Compound Synonyms | CHEMBL2375779, 4a-deoxyphorbol-12-tiglate-13-isobutyrate |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C29H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIKKXXHSQQGZKK-YKRWSJRRSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.636 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.574 |
| Compound Name | 4a-Deoxyphorbol-12-tiglate-13-isobutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5672184000000025 |
| Inchi | InChI=1S/C29H40O7/c1-9-15(4)26(33)35-24-17(6)28(34)20-10-16(5)22(31)19(20)11-18(13-30)12-21(28)23-27(7,8)29(23,24)36-25(32)14(2)3/h9-10,12,14,17,19-21,23-24,30,34H,11,13H2,1-8H3/b15-9+/t17-,19-,20-,21+,23-,24-,28+,29-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C(C)C)CO)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients