None
AlkaPlorer ID: AK323877
Synonym: None
IUPAC Name: None
Structure
SMILES: CC(C)C[C@@H]1N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CS)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H](CS)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CS)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CS)N=C(O)[C@H]([C@@H](C)O)N=C(O)CN=C(O)CN=C(O)[C@H](C(C)C)N=C(O)[C@H](CS)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCC(=O)O)N=C(O)CN=C(O)[C@H](CS)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C111H182N34O41S6/c1-45(2)30-59-109(185)144-28-17-21-69(144)100(176)137-80(47(5)6)102(178)130-61(39-187)88(164)119-35-73(155)122-55(22-24-77(159)160)90(166)139-84(51(11)149)106(182)134-65(43-191)96(172)136-79(46(3)4)101(177)121-33-72(154)117-34-76(158)135-82(49(9)147)104(180)132-63(41-189)93(169)128-58(32-71(113)153)91(167)142-86(53(13)151)110(186)145-29-15-19-67(145)98(174)120-37-75(157)124-62(40-188)95(171)140-85(52(12)150)107(183)133-64(42-190)94(170)129-60(38-146)92(168)126-56(23-25-78(161)162)108(184)143-27-16-20-68(143)99(175)138-81(48(7)8)103(179)131-66(44-192)97(173)141-83(50(10)148)105(181)125-54(18-14-26-116-111(114)115)89(165)127-57(31-70(112)152)87(163)118-36-74(156)123-59/h45-69,79-86,146-151,187-192H,14-44H2,1-13H3,(H2,112,152)(H2,113,153)(H,117,154)(H,118,163)(H,119,164)(H,120,174)(H,121,177)(H,122,155)(H,123,156)(H,124,157)(H,125,181)(H,126,168)(H,127,165)(H,128,169)(H,129,170)(H,130,178)(H,131,179)(H,132,180)(H,133,183)(H,134,182)(H,135,158)(H,136,172)(H,137,176)(H,138,175)(H,139,166)(H,140,171)(H,141,173)(H,142,167)(H,159,160)(H,161,162)(H4,114,115,116)/t49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,79+,80+,81+,82+,83+,84+,85+,86+/m1/s1
InChIKey: GQMIKDMGMMDPCG-JBVIHKKMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Psychotria solitudinum | Psychotria | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 2841.2759999999944
TPSA？: 1254.3100000000002
MolLogP？: 3.9154099999999774
Number of H-Donors: 47
Number of H-Acceptors: 46
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Alpha-chymotrypsin | Inhibition | nan | % | 10.1021/np501061t |
| Helicoverpa punctigera | Helicoverpa punctigera | Activity | nan | None | 10.1021/np1000413 |
| Homo sapiens | Homo sapiens | IC50 | 10.0 | ug.mL-1 | 10.1021/np1000413 |
| Homo sapiens | PBMC | Activity | nan | None | 10.1021/np200722w |
| Homo sapiens | PBMC | IC50 | 3900.0 | nM | 10.1021/np200722w |
| Homo sapiens | Prolyl endopeptidase | IC50 | 5.6 | ug.mL-1 | 10.1021/np501061t |
| Homo sapiens | Prolyl endopeptidase | Inhibition | nan | % | 10.1021/np501061t |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 140.0 | nM | 10.1021/np1000413 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 11000.0 | nM | 10.1021/np1000413 |
| Klebsiella oxytoca | Klebsiella oxytoca | MIC | 54800.0 | nM | 10.1021/np1000413 |
| Kluyveromyces marxianus | Kluyveromyces marxianus | MIC | 21400.0 | nM | 10.1021/np1000413 |
| Mus musculus | BaF3 | Activity | nan | None | 10.1021/jm800704e |
| Oryctolagus cuniculus | Oryctolagus cuniculus | IC50 | 10.0 | ug.mL-1 | 10.1021/np1000413 |
| Rattus norvegicus | Rattus norvegicus | IC50 | 10.0 | ug.mL-1 | 10.1021/np1000413 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 260.0 | nM | 10.1021/np1000413 |
| None | ADMET | Activity | 50.0 | % | 10.1021/jm800704e |
| None | ADMET | HD50 | 12.7 | uM | 10.1021/np050317i |
| None | ADMET | HD50 | 50.0 | uM | 10.1021/np1000413 |
| None | Unchecked | Activity | nan | None | 10.1016/j.bmc.2009.12.026 |
| None | Unchecked | Inhibition | nan | % | 10.1021/np501061t |