None
AlkaPlorer ID: AK148973
Synonym: None
IUPAC Name: methyl (1R,1'R,12R,12'R,14'S,15'S,16S,17S,17'R,22R,22'R,23'S)-14'-ethyl-22'-hydroxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-10-carboxylate
Structure
SMILES: CC[C@@]12C[C@H]3C[C@]4(CN5CC[C@]67C(=C(C(=O)OC)C[C@@]8(CCO[C@@H]48)[C@H]56)NC4=CC=CC=C47)CN4C5=CC=CC=C5[C@@]5(CCN(C[C@H]6O[C@H]61)[C@@H]25)[C@]34O
InChI: InChI=1S/C42H48N4O5/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)48)13-16-44(35(38)41)21-30-32(38)51-30)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(47)49-2)20-39(34(40)45)14-17-50-36(37)39/h4-11,24,30,32,34-36,43,48H,3,12-23H2,1-2H3/t24-,30-,32-,34+,35+,36+,37+,38-,39+,40+,41-,42-/m1/s1
InChIKey: ZNXICWHZBIHQPC-LKYSXCTRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana pachysiphon | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 688.869
TPSA？: 90.04
MolLogP？: 4.152200000000004
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | HepG2 | IC50 | 9600.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | MDA-MB-231 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | SK-MEL-28 | IC50 | 6400.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | SW480 | IC50 | 7200.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | T47D | IC50 | 5500.0 | nM | 10.1021/acs.jnatprod.9b00768 |