12-O-[(2R)-N_N-dimethyl-3-methylbutanoyl]phorbol_13-acetate
AlkaPlorer ID: AK010822
Synonym: None
IUPAC Name: [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-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] (2R)-2-(dimethylamino)-3-methylbutanoate
Structure
SMILES: CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChI: InChI=1S/C29H43NO8/c1-14(2)21(30(8)9)25(34)37-24-16(4)28(36)19(22-26(6,7)29(22,24)38-17(5)32)11-18(13-31)12-27(35)20(28)10-15(3)23(27)33/h10-11,14,16,19-22,24,31,35-36H,12-13H2,1-9H3/t16-,19+,20-,21-,22-,24-,27+,28-,29-/m1/s1
InChIKey: NNQZZZKSYAIGAN-XUSXYMRCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Croton ciliatoglandulifer | Croton | Euphorbiaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 533.6620000000003
TPSA？: 133.60000000000002
MolLogP？: 1.6379999999999997
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cyclooxygenase-2 | IC50 | 2200.0 | nM | 10.1021/np0504311 |
| Ovis aries | Cyclooxygenase-1 | IC50 | 1.0 | nM | 10.1021/np0504311 |