melodinine J
AlkaPlorer ID: AK031959
Synonym: None
IUPAC Name: methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
Structure
SMILES: CC[C@@]12C=CCN3CCC4=C([C@@H]31)N(C1=CC=CC=C41)[C@@H](C1=CC3=C(C=C1O)NC1=C(C(=O)OC)C[C@]4(CC)C=CCN5CC[C@@]13[C@@H]54)C2
InChI: InChI=1S/C40H44N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-11,13-14,20-21,31,35,37,41,45H,4-5,12,15-19,22-23H2,1-3H3/t31-,35-,37+,38+,39+,40+/m1/s1
InChIKey: XHINMKYMJPJTSG-DOOJHXRUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Melodinus suaveolens | Melodinus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 628.8170000000001
TPSA？: 69.97
MolLogP？: 6.740000000000008
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 | A549 | IC50 | 14300.0 | nM | 10.1021/np4007469 |
| Homo sapiens | HL-60 | IC50 | 3600.0 | nM | 10.1021/np4007469 |
| Homo sapiens | MCF7 | IC50 | 9500.0 | nM | 10.1021/np4007469 |
| Homo sapiens | SW480 | IC50 | 9700.0 | nM | 10.1021/np4007469 |
| None | NON-PROTEIN TARGET | IC50 | 10000.0 | nM | 10.1021/np4007469 |