(6S,9S,12S,15S,18S,23aS)-18-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isopropyl-12-methyl-6-(2-methylpropyl)-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
AlkaPlorer ID: AK259587
Synonym: None
IUPAC Name: (3S,6S,9S,12S,15S,21S)-3-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-9-methyl-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Structure
SMILES: CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](C(C)C)N=C(O)[C@H](C)N=C(O)[C@H](CO)N=C1O
InChI: InChI=1S/C28H47N7O9/c1-13(2)10-17-24(40)32-18(12-36)25(41)30-15(5)23(39)33-21(14(3)4)27(43)34-22(16(6)37)28(44)35-9-7-8-19(35)26(42)29-11-20(38)31-17/h13-19,21-22,36-37H,7-12H2,1-6H3,(H,29,42)(H,30,41)(H,31,38)(H,32,40)(H,33,39)(H,34,43)/t15-,16+,17-,18-,19-,21-,22-/m0/s1
InChIKey: CEGRJKOHZKIMSI-VQZJJIPLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Annona senegalensis | Annona | Annonaceae | Magnoliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 625.7240000000002
TPSA？: 256.31
MolLogP？: 1.668100000000005
Number of H-Donors: 8
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | IC50 | 54900.0 | nM | 10.1016/j.ejmech.2021.113221 |