None
AlkaPlorer ID: AK323991
Synonym: None
IUPAC Name: methyl (1R,11S,13R,15S,16S,18R)-15-ethyl-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-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-19-oxa-9,17-diazahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate
Structure
SMILES: C/C=C1/CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C3=C4NC5=C(C4=CC=C3OC)[C@@H]3CN4[C@H](O3)[C@@H]3C[C@H](CC)[C@H]4[C@@]5(C(=O)OC)C3)C[C@H]1[C@]2(CO)C(=O)OC
InChI: InChI=1S/C44H52N4O7/c1-7-22-15-24-18-43(41(50)53-5)38-35(32-20-48(39(22)43)40(24)55-32)26-13-14-31(52-4)34(37(26)46-38)28-16-29-23(8-2)19-47(3)33(44(29,21-49)42(51)54-6)17-27-25-11-9-10-12-30(25)45-36(27)28/h8-14,22,24,28-29,32-33,39-40,45-46,49H,7,15-21H2,1-6H3/b23-8-/t22-,24+,28-,29+,32-,33-,39-,40+,43+,44-/m0/s1
InChIKey: HKVJWKNAZUEBNB-OEAWYJBYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana corymbosa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 748.921
TPSA？: 129.35
MolLogP？: 5.706300000000007
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 5300.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | KB | IC50 | 4800.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | MCF7 | IC50 | 5600.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | MDA-MB-231 | IC50 | 4800.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| None | Unchecked | IC50 | 4700.0 | nM | 10.1021/acs.jnatprod.7b00949 |