None
AlkaPlorer ID: AK059019
Synonym: None
IUPAC Name: methyl (1R,1'S,12R,12'R,14'S,15'S,16S,17S,17'R,22R,22'S,23'R)-14'-ethylspiro[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@H]34
InChI: InChI=1S/C42H48N4O4/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30-33(39)50-30)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(47)48-2)20-40(36(41)45)14-17-49-37(38)40/h4-11,24,30,32-33,35-37,43H,3,12-23H2,1-2H3/t24-,30-,32+,33-,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1
InChIKey: BCFNGCHELGNCOO-DXTJESGOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana pachysiphon | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 672.87
TPSA？: 69.81
MolLogP？: 4.832200000000005
Number of H-Donors: 1
Number of H-Acceptors: 8
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 | 10000.0 | 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 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | SW480 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | T47D | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |