None
AlkaPlorer ID: AK322994
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-6-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[C@@H](C(C)=O)[C@@H]3C[C@H]4C5=C(C[C@@H]([C@@H]3CO)N4C)C3=CC=CC=C3N5C)=C(OC)C=C12
InChI: InChI=1S/C42H52N4O4/c1-7-23-19-46-37-17-31-29-18-40(50-6)24(13-35(29)45(5)42(31)39(46)14-27(23)32(37)20-47)12-26(22(2)49)28-15-38-41-30(16-36(43(38)3)33(28)21-48)25-10-8-9-11-34(25)44(41)4/h7-11,13,18,26-28,32-33,36-39,47-48H,12,14-17,19-21H2,1-6H3/b23-7-/t26-,27-,28-,32+,33+,36-,37-,38-,39-/m0/s1
InChIKey: HQSMXYNYJRWMRB-INLBDPNOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 676.9020000000002
TPSA？: 83.10000000000001
MolLogP？: 5.508600000000006
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 | 3000.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | CCD-18Co | IC50 | 5100.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HCT-116 | IC50 | 2100.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HT-29 | IC50 | 20.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | KB/VJ300 | IC50 | 3600.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | KB/VJ300 | IC50 | 4200.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MCF7 | IC50 | 8500.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MDA-MB-231 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | PC-3 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| None | Unchecked | IC50 | 1700.0 | nM | 10.1021/acs.jnatprod.9b00712 |