Compound: Phorbol 12,13-dibutyrate
SMILES: O=C1C(=C[C@@H]2[C@]1(O)CC(=C[C@@H]3[C@]2(O)[C@@H]([C@@H](OC(=O)CCC)[C@@]4([C@H]3C4(C)C)OC(=O)CCC)C)CO)C
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Synonyms: Phorbol 12,13-dibutyrate, 37558-16-0, PDBU, Phorbol 12,13-dibutanoate, Phorbol-12,13-dibutyrate, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-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]azulene-9,9a-diyl dibutanoate, DTXSID50958628, 67MX82CL58, CHEBI:17598, NSC-622507, Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, Phorbol 12,13 Dibutyrate, 12,13-Dibutyrate, Phorbol, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-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)azulene-9,9a-diyl dibutanoate, RefChem:861880, DTXCID501386529, 636-433-2, Phorbol dibutyrate, PHORBOL12,13-DIBUTYRATE, 61557-88-8, MFCD00036783, [(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate, Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester, Phorbol dibutyrate;PDBu, SR-05000002331, CHEMBL27768, NSC 622507, C28H40O8, UNII-67MX82CL58, NSC622507, [butanoyloxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] butanoate, PKC Activator II, Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, Phorbol-12, orb1706793, SCHEMBL29366787, [3H]-Phorbol 12,13-Dibutyrate, MBA55816, Phorbol 12,13-Dibutyrate >99%, EX-A14596, HSCI1_000181, 4-.beta.-Phorbol 12,13-dibutyrate, AKOS024458006, CCG-208247, NCGC00163607-01, Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9ah-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester, (1aR-(1a-alpha,1b-beta,4a-beta,7a-alpha,7b-alpha,8-alpha,9-beta,9a-alpha))-, Butanoic acid, diester with 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropya(3,4)benz(1,2-e)azulen-5-one, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-, DA-76825, HY-18985, MS-29372, CS-0014826, C03634, G12092, Phorbol 12,13-dibutyrate, >=98% (TLC), powder, Q7187368, SR-05000002331-2, SR-05000002331-3, BRD-K81365681-001-01-8, Butanoic acid, (1aR,1bS,4aR,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulene-9,9a-diyl ester
Theoretical properties:
molecular_formula: C28H40O8
molecular_weight: 504.6 g/mol
exact_mass: 504.27231823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 9
heavy_atom_count: 36
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phorbol 12,13-dibutanoate is a tertiary alpha-hydroxy ketone, a phorbol ester and a butyrate ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phorbol 12,13-dibutyrate (PDBu) is a phorbol ester which is one of the constituents of croton oil.  As an activator of protein kinase C, it is a weak tumor promoter compared to 12-O-tetradecanoylphorbol-13-acetate.
PDBu is widely used as a chemical reagent because of its solubility in water and other organic solvents.