None
AlkaPlorer ID: AK322993
Synonym: None
IUPAC Name: (3R)-4-[(1S,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]butan-2-one
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(C[C@@H](C(C)=O)[C@@H]3C[C@H]4C5=C(C[C@@H]([C@@H]3CO)N4C)C3=CC=CC=C3N5C)=C12
InChI: InChI=1S/C42H52N4O4/c1-7-23-19-46-36-18-30-40-29(39(50-6)13-12-34(40)45(5)42(30)38(46)15-26(23)31(36)20-47)14-25(22(2)49)27-16-37-41-28(17-35(43(37)3)32(27)21-48)24-10-8-9-11-33(24)44(41)4/h7-13,25-27,31-32,35-38,47-48H,14-21H2,1-6H3/b23-7-/t25-,26-,27-,31+,32+,35-,36-,37-,38-/m0/s1
InChIKey: GZZQZNYJDBXTFG-DCJRSUHWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 676.9020000000002
TPSA？: 83.1
MolLogP？: 5.508600000000007
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 3900.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | CCD-18Co | IC50 | 4100.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HCT-116 | IC50 | 1500.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HT-29 | IC50 | 30.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | KB/VJ300 | IC50 | 5500.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | KB/VJ300 | IC50 | 8800.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MCF7 | IC50 | 7700.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MDA-MB-231 | IC50 | 4100.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | PC-3 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| None | Unchecked | IC50 | 2500.0 | nM | 10.1021/acs.jnatprod.9b00712 |