Cephalostatin 13
AlkaPlorer ID: AK018877
Synonym: None
IUPAC Name: None
Structure
SMILES: C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6CC7=NC8=C(C[C@@H]9CC[C@H]%10C%11=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%12(O)[C@@]%11(C)[C@H](O)C[C@@H]%10[C@@]9(C)[C@H]8O)N=C7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)O[C@](C)(CO)C[C@H]2O
InChI: InChI=1S/C54H76N2O13/c1-24-51(64)41(66-53(24)39(61)20-45(3,22-57)68-53)17-32-28-11-9-26-13-34-36(19-47(26,5)30(28)15-37(59)49(32,51)7)55-35-14-27-10-12-29-31(48(27,6)44(63)43(35)56-34)16-38(60)50(8)33(29)18-42-52(50,65)25(2)54(67-42)40(62)21-46(4,23-58)69-54/h17-18,24-31,37-42,44,57-65H,9-16,19-23H2,1-8H3/t24-,25-,26-,27-,28+,29+,30-,31-,37+,38+,39+,40+,41-,42-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-/m0/s1
InChIKey: ZZWDNFAHBZOHKA-PXTNZQIYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 961.203
TPSA？: 244.76999999999995
MolLogP？: 2.872900000000002
Number of H-Donors: 9
Number of H-Acceptors: 15
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | GI50 | 1100.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Homo sapiens | MCF7 | GI50 | 290.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Homo sapiens | NCI-H460 | GI50 | 370.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Homo sapiens | Panel (Carcinoma cell lines) | ED50 | 0.046 | ug ml-1 | 10.1016/S0960-894X(01)80522-9 |
| Homo sapiens | Panel (Carcinoma cell lines) | GI50 | 1000.0 | nM | 10.1016/S0960-894X(01)80522-9 |
| Homo sapiens | SF-268 | GI50 | 340.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Mus musculus | P388 | ED50 | 47.9 | nM | 10.1021/np070536z |
| None | NON-PROTEIN TARGET | GI50 | 310.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| None | NON-PROTEIN TARGET | GI50 | 470.0 | nM | 10.1021/acs.jnatprod.5b00129 |