13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,?.0¹¹,¹³]pentadeca-3,8-dien-14-yl 2-(dimethylamino)-3-methylbut-2-enoate
AlkaPlorer ID: AK154975
Synonym: None
IUPAC Name: [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(dimethylamino)-3-methylbut-2-enoate
Structure
SMILES: CC(=O)O[C@@]12[C@H](OC(=O)C(=C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChI: InChI=1S/C29H41NO7/c1-14(2)22(30(8)9)26(34)36-25-16(4)28(35)20-10-15(3)23(33)19(20)11-18(13-31)12-21(28)24-27(6,7)29(24,25)37-17(5)32/h10,12,16,19-21,24-25,31,35H,11,13H2,1-9H3/t16-,19-,20-,21+,24-,25-,28+,29-/m1/s1
InChIKey: HHIRMXJEGFWTGN-VHQOBAGBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Croton ciliatoglandulifer | Croton | Euphorbiaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 515.6470000000003
TPSA？: 113.37000000000002
MolLogP？: 2.7924000000000007
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cyclooxygenase-2 | IC50 | 100000.0 | nM | 10.1021/np0504311 |