benzoylmesaconine
AlkaPlorer ID: AK008274
Synonym: 'Mesaconine 14-benzoate', '(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate', '14-benzoylmesaconine'
IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Structure
SMILES: COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)C3=CC=CC=C3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC
InChI: InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
InChIKey: PULWZCUZNRVAHT-IJNXHYLPSA-N
Source
Properties Information
Molecule Weight: 589.6820000000004
TPSA？: 147.38
MolLogP？: -0.3127999999999946
Number of H-Donors: 4
Number of H-Acceptors: 11
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | None | None | 10.1021/np300225t |
| Homo sapiens | Bel-7402 | Activity | None | None | 10.1021/np300225t |
| Homo sapiens | BGC-823 | Activity | None | None | 10.1021/np300225t |
| Homo sapiens | HCT-8 | Activity | None | None | 10.1021/np300225t |
| Homo sapiens | KETR3 | Activity | None | None | 10.1021/np300225t |
| Homo sapiens | MCF7 | Activity | None | None | 10.1021/np300225t |
| Rattus norvegicus | Liver microsomes | Inhibition | None | % | 10.1021/np300225t |
| None | NON-PROTEIN TARGET | Inhibition | None | % | 10.1021/np300225t |
| None | Unchecked | Activity | None | None | 10.1021/np300225t |