Ecteinascidin 743
AlkaPlorer ID: AK025873
Synonym: None
IUPAC Name: [(1S,12S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
Structure
SMILES: COC1=CC2=C(C=C1O)CCN[C@@]21CS[C@H]2C3=C(OC(C)=O)C(C)=C4OCOC4=C3C(COC1=O)N1C2C2C3=C(O)C(OC)=C(C)C=C3CC([C@@H]1O)N2C
InChI: InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22?,23?,29?,30?,36-,37-,39-/m0/s1
InChIKey: PKVRCIRHQMSYJX-XHKCZRNKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia turbinata | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 761.8500000000001
TPSA？: 168.72
MolLogP？: 3.413240000000002
Number of H-Donors: 4
Number of H-Acceptors: 15
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 56234.1 | nM | None |
| Homo sapiens | 786-0 | GI50 | 0.1 | nM | None |
| Homo sapiens | A498 | GI50 | 1.578 | nM | None |
| Homo sapiens | A549 | GI50 | 0.1 | nM | None |
| Homo sapiens | ACHN | GI50 | 0.1 | nM | None |
| Homo sapiens | Bloom syndrome protein | Potency | 10000.0 | nM | None |
| Homo sapiens | BT-549 | GI50 | 1.811 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 0.1 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 0.1 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 0.1 | nM | None |
| Homo sapiens | DLD-1 | GI50 | 0.001 | nM | None |
| Homo sapiens | DMS-114 | GI50 | 0.001 | nM | None |
| Homo sapiens | DMS-273 | GI50 | 0.001 | nM | None |
| Homo sapiens | DU-145 | GI50 | 0.1 | nM | None |
| Homo sapiens | EKVX | GI50 | 0.1 | nM | None |
| Homo sapiens | Glutaminase kidney isoform, mitochondrial | Potency | 8912.5 | nM | None |
| Homo sapiens | Glutaminase kidney isoform, mitochondrial | Potency | 22387.2 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 0.1 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 0.1 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 0.1 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 2511.9 | nM | None |
| Homo sapiens | HL-60 | GI50 | 0.1 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 0.1 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 0.1 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 0.1 | nM | None |
| Homo sapiens | HT-29 | GI50 | 1.276 | nM | None |
| Homo sapiens | Huntingtin | Potency | 2.5 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 0.1 | nM | None |
| Homo sapiens | K562 | GI50 | 0.3243 | nM | None |
| Homo sapiens | KM12 | GI50 | 0.1 | nM | None |
| Homo sapiens | KM-20L2 | GI50 | 0.001 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 0.1 | nM | None |
| Homo sapiens | LXFL 529 | GI50 | 0.001 | nM | None |
| Homo sapiens | M14 | GI50 | 0.1 | nM | None |
| Homo sapiens | M19-MEL | GI50 | 0.001 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 0.1 | nM | None |
| Homo sapiens | MCF7 | GI50 | 0.1 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 0.1 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 0.1 | nM | None |
| Homo sapiens | MDA-N | GI50 | 0.1 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 0.1 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 0.1 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 0.1 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 0.1 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 14.62 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 0.1 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 0.1 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 0.1 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 0.1 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 0.1 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 0.1 | nM | None |
| Homo sapiens | PC-3 | GI50 | 0.1 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 1.91 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 0.1 | nM | None |
| Homo sapiens | RXF 631 | GI50 | 0.001 | nM | None |
| Homo sapiens | SF-268 | GI50 | 0.1 | nM | None |
| Homo sapiens | SF-295 | GI50 | 0.1 | nM | None |
| Homo sapiens | SF-539 | GI50 | 0.1 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 0.1 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 0.1 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 0.1 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 0.1 | nM | None |
| Homo sapiens | SN12C | GI50 | 0.1 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 0.1 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 1.309 | nM | None |
| Homo sapiens | SR | GI50 | 0.001 | nM | None |
| Homo sapiens | SW-620 | GI50 | 0.1 | nM | None |
| Homo sapiens | T47D | GI50 | 2.958 | nM | None |
| Homo sapiens | TK-10 | GI50 | 0.1 | nM | None |
| Homo sapiens | U-251 | GI50 | 0.1 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 0.1 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 0.1 | nM | None |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 63095.7 | nM | None |
| Homo sapiens | UO-31 | GI50 | 1.622 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 31622.8 | nM | None |
| Homo sapiens | XF498 | GI50 | 0.001 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 141.3 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 446.7 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 0.5 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 2133.1 | nM | None |
| Rattus norvegicus | Peripheral myelin protein 22 | Potency | 5.0 | nM | None |