12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate
PubChem CID: 198036
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| Compound Synonyms | Diterpenoid EF-D, 12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate, 25090-73-7, 12-Deoxy-phorbol, 20-acetate-13-(2-methylbutyrate), CHEBI:4660, 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate), [(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate, C09086, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-(2-methylbutyrate), 12-Deoxyphorbol 20-acetate-13-(2-methylbutyrate), CHEMBL520853, DTXSID70947953, Q27106431, 3-[(Acetyloxy)methyl]-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C27H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOSLYAARSBMQOF-NBJLYKDOSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.356 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.656 |
| Compound Name | 12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.008882800000002 |
| Inchi | InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients