None
AlkaPlorer ID: AK322990
Synonym: None
IUPAC Name: [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-3-methyl-8-[[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]methyl]-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
Structure
SMILES: C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2CC1=C3N(C)C2=CC=C(OC)C(CC3=C(C)OC[C@@H]4[C@H]3C[C@H]3C5=C(C[C@@H]4N3C)C3=CC=CC=C3N5C)=C12
InChI: InChI=1S/C42H50N4O3/c1-7-23-19-46-36-18-30-40-29(39(48-6)13-12-34(40)45(5)42(30)38(46)15-26(23)31(36)20-47)14-25-22(2)49-21-32-27(25)16-37-41-28(17-35(32)43(37)3)24-10-8-9-11-33(24)44(41)4/h7-13,26-27,31-32,35-38,47H,14-21H2,1-6H3/b23-7-/t26-,27-,31+,32+,35-,36-,37-,38-/m0/s1
InChIKey: FQLHCTCYYUYADL-DQJNRDIMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 658.8870000000002
TPSA？: 55.03
MolLogP？: 6.615300000000008
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 9000.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | CCD-18Co | IC50 | 9700.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HCT-116 | IC50 | 4200.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HT-29 | IC50 | 70.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | KB/VJ300 | IC50 | 5900.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MCF7 | IC50 | 2000.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MDA-MB-231 | IC50 | 4800.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | PC-3 | IC50 | 6100.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| None | Unchecked | IC50 | 2800.0 | nM | 10.1021/acs.jnatprod.9b00712 |