111517-68-1
AlkaPlorer ID: AK022314
Synonym: None
IUPAC Name: (2S,8S,14S,17S,20S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
Structure
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)N=C(O)[C@H](C)N=C(O)C(C)(C)C(=O)[C@H](C)N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN=C(O)[C@H](CC(C)C)N(C)C(=O)CN=C1O
InChI: InChI=1S/C50H80N8O12/c1-17-29(7)41-46(65)52-25-38(59)56(13)36(23-27(3)4)44(63)51-26-39(60)58(15)40(28(5)6)47(66)57(14)37(24-33-19-21-34(69-16)22-20-33)45(64)53-31(9)42(61)50(11,12)49(68)54-32(10)43(62)55-35(18-2)30(8)48(67)70-41/h19-22,27-32,35-37,40-41H,17-18,23-26H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,68)(H,55,62)/t29-,30-,31-,32-,35+,36-,37-,40-,41-/m0/s1
InChIKey: XOSLDLHSPLPVME-FKLVWXFWSA-N
Reference
Isolation and Structure of the Cell Growth Inhibitory Depsipeptides Dolastatins 11 and 12
PubChem CID: 354399
CAS: 111517-68-1
LOTUS: LTS0261357
SuperNatural Ⅲ: SN0435925-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Schizothrix calcicola | Schizothrix | Schizotrichaceae | Pseudanabaenales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 985.2339999999996
TPSA？: 276.48
MolLogP？: 5.961800000000012
Number of H-Donors: 5
Number of H-Acceptors: 12
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 30.41 | nM | None |
| Homo sapiens | A498 | GI50 | 117.76 | nM | None |
| Homo sapiens | A549 | GI50 | 17.46 | nM | None |
| Homo sapiens | ACHN | GI50 | 32.66 | nM | None |
| Homo sapiens | BT-549 | GI50 | 90.99 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 33.96 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 27.42 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 12.94 | nM | None |
| Homo sapiens | DLD-1 | GI50 | 36.06 | nM | None |
| Homo sapiens | DMS-114 | GI50 | 20.28 | nM | None |
| Homo sapiens | DMS-273 | GI50 | 10.0 | nM | None |
| Homo sapiens | DU-145 | GI50 | 0.22 | ug.mL-1 | 10.1021/np020117w |
| Homo sapiens | DU-145 | GI50 | 117.76 | nM | None |
| Homo sapiens | EKVX | GI50 | 101.62 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 18.75 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 153.82 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 669.88 | nM | None |
| Homo sapiens | HL-60 | GI50 | 11.69 | nM | None |
| Homo sapiens | HOP-18 | GI50 | 11.78 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 49.66 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 75.16 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 257.63 | nM | None |
| Homo sapiens | HT-29 | GI50 | 26.36 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 35.48 | nM | None |
| Homo sapiens | K562 | GI50 | 88.51 | nM | None |
| Homo sapiens | KM12 | GI50 | 399.94 | nM | None |
| Homo sapiens | KM-20L2 | GI50 | 19.68 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 10.0 | nM | None |
| Homo sapiens | LXFL 529 | GI50 | 16.56 | nM | None |
| Homo sapiens | M14 | GI50 | 14.83 | nM | None |
| Homo sapiens | M19-MEL | GI50 | 344.35 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 130.02 | nM | None |
| Homo sapiens | MCF7 | GI50 | 59.16 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 63.24 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 60.26 | nM | None |
| Homo sapiens | MDA-N | GI50 | 85.51 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 543.25 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 801.68 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 137.09 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 70.96 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 459.2 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 0.0013 | ug.mL-1 | 10.1021/np020117w |
| Homo sapiens | NCI-H460 | GI50 | 1.151 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 6.067 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 41.3 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 50.7 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 899.5 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 100.69 | nM | None |
| Homo sapiens | PC-3 | GI50 | 84.92 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 115.08 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 22.34 | nM | None |
| Homo sapiens | RXF 631 | GI50 | 20.09 | nM | None |
| Homo sapiens | SF-268 | GI50 | 82.04 | nM | None |
| Homo sapiens | SF-295 | GI50 | 83.75 | nM | None |
| Homo sapiens | SF-539 | GI50 | 12.19 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 78.7 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 36.64 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 24.72 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 228.56 | nM | None |
| Homo sapiens | SN12C | GI50 | 194.09 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 184.93 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 84.72 | nM | None |
| Homo sapiens | SNB-78 | GI50 | 51.4 | nM | None |
| Homo sapiens | SR | GI50 | 35.48 | nM | None |
| Homo sapiens | SW-620 | GI50 | 286.42 | nM | None |
| Homo sapiens | T47D | GI50 | 447.71 | nM | None |
| Homo sapiens | TK-10 | GI50 | 71.29 | nM | None |
| Homo sapiens | U-251 | GI50 | 15.81 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 81.66 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 89.33 | nM | None |
| Homo sapiens | UO-31 | GI50 | 169.43 | nM | None |
| Homo sapiens | XF498 | GI50 | 24.83 | nM | None |
| Mus musculus | P388 | ED50 | 2.7 | 10'-3 ug/ml | 10.1021/np50094a015 |
| None | NON-PROTEIN TARGET | EC50 | 9500.0 | nM | 10.1021/np020117w |