None
AlkaPlorer ID: AK322992
Synonym: None
IUPAC Name: [(1S,12S,13R,14R,15E)-15-ethylidene-7-methoxy-6-[[(1S,12S,13R,16S,17S,18R)-16-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-3-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[C@H]3[C@@H]4C[C@H]5C6=C(C[C@@H]([C@@H]4CO[C@]3(C)OC)N5C)C3=CC=CC=C3N6C)=C(OC)C=C12
InChI: InChI=1S/C43H54N4O4/c1-8-23-20-47-37-18-30-28-19-40(49-6)24(14-35(28)46(5)42(30)39(47)15-26(23)31(37)21-48)13-33-27-16-38-41-29(25-11-9-10-12-34(25)45(41)4)17-36(44(38)3)32(27)22-51-43(33,2)50-7/h8-12,14,19,26-27,31-33,36-39,48H,13,15-18,20-22H2,1-7H3/b23-8-/t26-,27+,31+,32+,33-,36-,37-,38-,39-,43-/m0/s1
InChIKey: RLDMZSMJFGJOJF-QEKCSOJXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 690.9290000000001
TPSA？: 64.26
MolLogP？: 6.320100000000008
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 6800.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | CCD-18Co | IC50 | 4300.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HCT-116 | IC50 | 2900.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | HT-29 | IC50 | 30.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | KB/VJ300 | IC50 | 2900.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MCF7 | IC50 | 1300.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | MDA-MB-231 | IC50 | 1400.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| Homo sapiens | PC-3 | IC50 | 3100.0 | nM | 10.1021/acs.jnatprod.9b00712 |
| None | Unchecked | IC50 | 2400.0 | nM | 10.1021/acs.jnatprod.9b00712 |