Melodinine K
AlkaPlorer ID: AK134022
Synonym: None
IUPAC Name: dimethyl (2R,6R,13R,22S,23S,24S,35R,38R,39S)-13,24-diethyl-23-hydroxy-21-oxa-1,9,17,28-tetrazaundecacyclo[22.13.1.16,9.02,22.03,20.05,18.06,16.027,35.029,34.035,38.013,39]nonatriaconta-3,5(18),11,15,19,26,29,31,33-nonaene-15,26-dicarboxylate
Structure
SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC5=C(C=C14)[C@@H]1[C@H](O5)[C@@H](O)[C@@]4(CC)CC(C(=O)OC)=C5NC6=CC=CC=C6[C@@]56CCN1[C@@H]46)[C@@H]32
InChI: InChI=1S/C42H46N4O6/c1-5-39-12-9-15-45-16-13-42(37(39)45)26-18-22-29(19-28(26)44-32(42)23(20-39)35(48)50-3)52-31-30(22)46-17-14-41-25-10-7-8-11-27(25)43-33(41)24(36(49)51-4)21-40(6-2,34(31)47)38(41)46/h7-12,18-19,30-31,34,37-38,43-44,47H,5-6,13-17,20-21H2,1-4H3/t30-,31+,34-,37+,38+,39+,40-,41+,42+/m1/s1
InChIKey: YQIMTIRTIOECPN-HEBOQUGASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Melodinus tenuicaudatus | Melodinus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 702.8520000000001
TPSA？: 112.6
MolLogP？: 5.062800000000005
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 5000.0 | nM | 10.1021/np100086x |
| Homo sapiens | HL-60 | IC50 | 100.0 | nM | 10.1021/np100086x |
| Homo sapiens | MCF7 | IC50 | 2700.0 | nM | 10.1021/np100086x |
| Homo sapiens | SMMC-7721 | IC50 | 3000.0 | nM | 10.1021/np100086x |
| Homo sapiens | SW480 | IC50 | 5700.0 | nM | 10.1021/np100086x |