benzoylaconine
AlkaPlorer ID: AK010767
Synonym: '', 'Picraconitine', 'Benzaconine', '14-O-benzoylaconine', '14-Benzoylaconine', 'aconine 14-benzoate', 'aconine benzoate', '(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate'
IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Structure
SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
InChI: InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1
InChIKey: DHJXZSFKLJCHLH-KYSNEVMMSA-N
Reference
A new C<sub>20</sub>-diterpenoid alkaloid from <i>Aconitum soongaricum</i> var. <i>pubescens</i>
PubChem CID: 20055771
LOTUS: LTS0052721
NPASS: NPC124690
Source
Properties Information
Molecule Weight: 603.7090000000003
TPSA？: 147.38000000000002
MolLogP？: 0.0773000000000042
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 | nan | None | 10.1021/np300225t |
| Homo sapiens | Bel-7402 | Activity | nan | None | 10.1021/np300225t |
| Homo sapiens | BGC-823 | Activity | nan | None | 10.1021/np300225t |
| Homo sapiens | HCT-8 | Activity | nan | None | 10.1021/np300225t |
| Homo sapiens | KETR3 | Activity | nan | None | 10.1021/np300225t |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/np300225t |
| Rattus norvegicus | Liver microsomes | Inhibition | nan | % | 10.1021/np300225t |
| Rattus norvegicus | PC-12 | Activity | 70.8 | % | 10.1021/np300225t |
| None | NON-PROTEIN TARGET | Inhibition | nan | % | 10.1021/np300225t |
| None | Unchecked | Activity | nan | None | 10.1021/np300225t |