cyclo[Ile-Phe-Pro-Ile-Tyr-Phe-Pro]
AlkaPlorer ID: AK122634
Synonym: None
IUPAC Name: (3S,6S,9S,15S,18S,21S,24S)-3,15-dibenzyl-6,21-bis[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C1O
InChI: InChI=1S/C49H63N7O8/c1-5-30(3)41-46(61)50-36(27-34-21-23-35(57)24-22-34)43(58)51-37(28-32-15-9-7-10-16-32)48(63)55-25-13-19-39(55)45(60)54-42(31(4)6-2)47(62)52-38(29-33-17-11-8-12-18-33)49(64)56-26-14-20-40(56)44(59)53-41/h7-12,15-18,21-24,30-31,36-42,57H,5-6,13-14,19-20,25-29H2,1-4H3,(H,50,61)(H,51,58)(H,52,62)(H,53,59)(H,54,60)/t30-,31-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey: QRQYZIUFMOWTJV-LRHDSZKYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Reniochalina stalagmitis | Reniochalina | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 878.0839999999996
TPSA？: 223.8
MolLogP？: 7.133400000000007
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | Inhibition | None | % | 10.1021/np5006778 |
| Homo sapiens | HepG2 | Inhibition | None | % | 10.1021/np5006778 |
| Homo sapiens | MGC-803 | Inhibition | None | % | 10.1021/np5006778 |
| Homo sapiens | RPMI-8226 | Inhibition | None | % | 10.1021/np5006778 |
| None | NON-PROTEIN TARGET | Inhibition | None | % | 10.1021/np5006778 |