None
AlkaPlorer ID: AK324049
Synonym: None
IUPAC Name: methyl (15S,17S,18S)-17-ethyl-5-[(1S,12S,14S,15S)-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]-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](CC)[C@H]6C5(C(=O)OC)C7)C4=CC=C3OC)C[C@@H]1C2C(=O)OC
InChI: InChI=1S/C43H54N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h9-14,23-25,29,31,33,35,40,44-45H,7-8,15-22H2,1-6H3/t23-,24-,25+,29-,31-,33-,35?,40-,43?/m0/s1
InChIKey: FSKCIQFKKIVNBQ-ZKMDIESLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana elegans | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 706.9280000000002
TPSA？: 99.89
MolLogP？: 6.568800000000008
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.6b00552 |
| Homo sapiens | HepG2 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.6b00552 |