12-benzyl-6-(butan-2-yl)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one
AlkaPlorer ID: AK147093
Synonym: None
IUPAC Name: (3S,6S,9S,15S,21S)-9-benzyl-15-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C1O
InChI: InChI=1S/C36H47N7O9/c1-3-21(2)31-35(51)38-18-29(46)39-25(16-22-8-5-4-6-9-22)32(48)40-26(17-23-11-13-24(45)14-12-23)33(49)41-27(20-44)36(52)43-15-7-10-28(43)34(50)37-19-30(47)42-31/h4-6,8-9,11-14,21,25-28,31,44-45H,3,7,10,15-20H2,1-2H3,(H,37,50)(H,38,51)(H,39,46)(H,40,48)(H,41,49)(H,42,47)/t21-,25-,26-,27-,28-,31-/m0/s1
InChIKey: ZRVRAXPHBZFBBA-DGFLCFBESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Stellaria yunnanensis | Stellaria | Caryophyllaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 721.812
TPSA？: 256.30999999999995
MolLogP？: 3.433800000000004
Number of H-Donors: 8
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | P388 | IC50 | 2.2 | ug.mL-1 | 10.1021/np960123q |