Hobartine; (-)-form, 8-Oxo, 9,N-didehydro
AlkaPlorer ID: AK251657
Synonym: 8-Oxo-9-dehydrohobartine
IUPAC Name: 1H-indol-3-yl-(4,4,8-trimethyl-3-azabicyclo[3.3.1]nona-2,7-dien-2-yl)methanone
Structure
SMILES: CC1=CCC2CC1C(C(=O)C1=CNC3=CC=CC=C13)=NC2(C)C
InChI: InChI=1S/C20H22N2O/c1-12-8-9-13-10-15(12)18(22-20(13,2)3)19(23)16-11-21-17-7-5-4-6-14(16)17/h4-8,11,13,15,21H,9-10H2,1-3H3
InChIKey: SEFQLMNDSVHUGG-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aristotelia chilensis | Aristotelia | Elaeocarpaceae | Oxalidales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 306.4090000000001
TPSA？: 45.22
MolLogP？: 4.556300000000004
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 81096.11 | nM | None |
| Homo sapiens | A498 | GI50 | 100000.0 | nM | None |
| Homo sapiens | A549 | GI50 | 60953.69 | nM | None |
| Homo sapiens | ACHN | GI50 | 73620.71 | nM | None |
| Homo sapiens | BT-549 | GI50 | 39994.47 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 100000.0 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 22387.21 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 52239.62 | nM | None |
| Homo sapiens | DU-145 | GI50 | 100000.0 | nM | None |
| Homo sapiens | EKVX | GI50 | 33342.64 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 100000.0 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 50350.06 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 45185.59 | nM | None |
| Homo sapiens | HL-60 | GI50 | 20796.97 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 100000.0 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 41879.36 | nM | None |
| Homo sapiens | HT-29 | GI50 | 51050.5 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 100000.0 | nM | None |
| Homo sapiens | K562 | GI50 | 34040.82 | nM | None |
| Homo sapiens | KM12 | GI50 | 52360.04 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 80909.59 | nM | None |
| Homo sapiens | M14 | GI50 | 41495.4 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 100000.0 | nM | None |
| Homo sapiens | MCF7 | GI50 | 54575.79 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 51880.0 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 47752.93 | nM | None |
| Homo sapiens | MDA-N | GI50 | 10000.0 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 22855.99 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 59292.53 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 100000.0 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 87700.08 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 100000.0 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 52360.04 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 44360.86 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 100000.0 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 40271.7 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 100000.0 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 56493.7 | nM | None |
| Homo sapiens | PC-3 | GI50 | 30760.97 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 25061.09 | nM | None |
| Homo sapiens | SF-268 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SF-539 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 37583.74 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 94406.09 | nM | None |
| Homo sapiens | SN12C | GI50 | 87902.25 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SR | GI50 | 4497.8 | nM | None |
| Homo sapiens | SW-620 | GI50 | 76032.63 | nM | None |
| Homo sapiens | T47D | GI50 | 29444.22 | nM | None |
| Homo sapiens | U-251 | GI50 | 34514.37 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 27352.69 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 25176.77 | nM | None |
| Homo sapiens | UO-31 | GI50 | 48752.85 | nM | None |