None
AlkaPlorer ID: AK324046
Synonym: None
IUPAC Name: methyl (15S,17S,18S)-5-[(1S,12S,14S,15R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Structure
SMILES: CC[C@H]1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C3=C4NC5=C(CCN6C[C@H]7C[C@H]([C@H](C)O)[C@H]6C5(C(=O)OC)C7)C4=CC=C3OC)C[C@@H]1C2C(=O)OC
InChI: InChI=1S/C43H54N4O6/c1-7-24-21-46(3)33-18-30-25-10-8-9-11-32(25)44-37(30)31(17-29(24)35(33)41(49)52-5)36-34(51-4)13-12-26-27-14-15-47-20-23-16-28(22(2)48)40(47)43(19-23,42(50)53-6)39(27)45-38(26)36/h8-13,22-24,28-29,31,33,35,40,44-45,48H,7,14-21H2,1-6H3/t22-,23-,24-,28+,29-,31-,33-,35?,40-,43?/m0/s1
InChIKey: PYIDSJMLYRYDMC-ILPWDNDNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana elegans | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 722.9270000000001
TPSA？: 120.12000000000002
MolLogP？: 5.539600000000005
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | Activity | 11.0 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | Activity | 13.0 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | Activity | 15.7 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | Activity | 18.5 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | Activity | 19.3 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | Activity | 39.3 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | Activity | 42.3 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | Activity | 55.0 | % | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | FC | 1.5 | None | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | FC | 1.6 | None | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | FC | 2.5 | None | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HCT-116 | IC50 | 8400.0 | nM | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HepG2 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.6b00552 |