2-Acetylfuran
AlkaPlorer ID: AK073846
Synonym: ''
IUPAC Name: (19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
Structure
SMILES: CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=C(OC)C=C4C=C3CN1C2=O
InChI: InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
InChIKey: KLFJSYOEEYWQMR-NRFANRHFSA-N
Reference
New Camptothecin and Ellagic Acid Analogues from the Root Bark of<i>Camptotheca acuminata</i>
PubChem CID: 97283
CAS: 19685-10-0
LOTUS: LTS0272652
SuperNatural Ⅲ: SN0188680-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Camptotheca acuminata | Camptotheca | Nyssaceae | Cornales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 378.3840000000002
TPSA？: 90.65
MolLogP？: 2.0882
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 9.226 | nM | None |
| Homo sapiens | A498 | GI50 | 414.95 | nM | None |
| Homo sapiens | A549 | GI50 | 24.95 | nM | None |
| Homo sapiens | A549 | IC50 | 40.0 | nM | 10.1016/j.bmcl.2009.06.010 |
| Homo sapiens | ACHN | GI50 | 4.764 | nM | None |
| Homo sapiens | BT-549 | GI50 | 30.83 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 4.764 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 4.571 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 116.14 | nM | None |
| Homo sapiens | DMS-114 | GI50 | 10.0 | nM | None |
| Homo sapiens | DMS-273 | GI50 | 10.0 | nM | None |
| Homo sapiens | DU-145 | GI50 | 4.395 | nM | None |
| Homo sapiens | EKVX | GI50 | 545.76 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 27.61 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 19.68 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 116.41 | nM | None |
| Homo sapiens | HL-60 | GI50 | 17.99 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 5.623 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 11.43 | nM | None |
| Homo sapiens | HT-29 | GI50 | 26.79 | nM | None |
| Homo sapiens | HT-29 | IC50 | 76.0 | nM | 10.1016/j.bmcl.2009.06.010 |
| Homo sapiens | IGROV-1 | GI50 | 106.41 | nM | None |
| Homo sapiens | K562 | GI50 | 122.74 | nM | None |
| Homo sapiens | KM12 | GI50 | 139.32 | nM | None |
| Homo sapiens | KM-20L2 | GI50 | 60.39 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 22.13 | nM | None |
| Homo sapiens | LXFL 529 | GI50 | 143.88 | nM | None |
| Homo sapiens | M14 | GI50 | 7.178 | nM | None |
| Homo sapiens | M19-MEL | GI50 | 53.7 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 255.27 | nM | None |
| Homo sapiens | MCF7 | GI50 | 4.102 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 84.33 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 44.06 | nM | None |
| Homo sapiens | MDA-N | GI50 | 141.58 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 4.581 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 72.95 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 15.96 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 9.016 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 128.53 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 6.067 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 24.55 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 434.51 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 8.453 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 45.19 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 44.77 | nM | None |
| Homo sapiens | PC-3 | GI50 | 36.39 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 107.4 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 16.0 | nM | None |
| Homo sapiens | SF-268 | GI50 | 5.093 | nM | None |
| Homo sapiens | SF-295 | GI50 | 7.998 | nM | None |
| Homo sapiens | SF-539 | GI50 | 3.304 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 160.32 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 371.54 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 21.09 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 49.77 | nM | None |
| Homo sapiens | SN12C | GI50 | 24.49 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 8.433 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 4.266 | nM | None |
| Homo sapiens | SR | GI50 | 6.668 | nM | None |
| Homo sapiens | SW-620 | GI50 | 24.83 | nM | None |
| Homo sapiens | T47D | GI50 | 100.0 | nM | None |
| Homo sapiens | TK-10 | GI50 | 3013.01 | nM | None |
| Homo sapiens | U-251 | GI50 | 4.074 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 150.31 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 2.438 | nM | None |
| Homo sapiens | UO-31 | GI50 | 33.34 | nM | None |
| Mus musculus | Mus musculus | T/C | 145.0 | % | 10.1021/jm00179a016 |
| Mus musculus | P338 | Active dose range | 0.4 | mg kg-1 | 10.1021/jm00161a035 |
| Mus musculus | P338 | No. of cures | 0.0 | None | 10.1021/jm00161a035 |
| Mus musculus | P338 | T/C | 167.0 | % | 10.1021/jm00161a035 |
| Mus musculus | P338 | Toxic dose | 3.1 | mg kg-1 | 10.1021/jm00161a035 |
| Mus musculus | P388 | DOSE | 0.5 | mg.kg-1 | 10.1021/jm00179a016 |
| Mus musculus | P388 | DOSE | 1.0 | mg.kg-1 | 10.1021/jm00179a016 |
| Mus musculus | P388 | Dose range | 4.0 | mg kg-1 | 10.1021/jm00179a016 |
| None | ADMET | Therapeutic index | 1.0 | None | 10.1021/jm00179a016 |
| None | NON-PROTEIN TARGET | ED50 | 0.02 | ug ml-1 | 10.1021/jm00179a016 |