Cyclolinopeptide H
AlkaPlorer ID: AK023275
Synonym: None
IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CCSC)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCS(C)=O)N=C1O
InChI: InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1
InChIKey: RGLVOQUKDGQVGR-MYFHKKGJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Linum usitatissimum | Linum | Linaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1082.4039999999995
TPSA？: 281.29999999999995
MolLogP？: 9.090000000000003
Number of H-Donors: 8
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Activity | nan | None | 10.1016/j.bmcl.2016.02.040 |
| None | Bone marrow cell | IC50 | 830.0 | nM | 10.1016/j.bmcl.2016.02.040 |