Patellamide C
AlkaPlorer ID: AK025503
Synonym: None
IUPAC Name: (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-7,21,25-trimethyl-18-propan-2-yl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
Structure
SMILES: CC[C@H](C)[C@@H]1NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)C2=CSC(=N2)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H]2N=C1O[C@@H]2C
InChI: InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1
InChIKey: CFXBLGFMQUFLKS-FUEDQDKVSA-N
Reference
New Cyclic Peptides from the Ascidian<i>Lissoclinum</i><i>p</i><i>atella</i>
PubChem CID: 9767970
CAS: 81120-74-3
LOTUS: LTS0256754
SuperNatural Ⅲ: SN0044650-02
NPASS: NPC25316
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lissoclinum patella | Lissoclinum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 762.9590000000001
TPSA？: 185.36
MolLogP？: 4.161100000000002
Number of H-Donors: 4
Number of H-Acceptors: 12
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 6.0 | ug.mL-1 | 10.1021/np50064a011 |
| Mus musculus | L1210 | Activity | 260.0 | Zone units | 10.1021/np50064a011 |
| Mus musculus | L1210 | IC50 | 2.0 | ug.mL-1 | 10.1021/jm00126a034 |
| Mus musculus | MC-38 | Activity | 170.0 | Zone units | 10.1021/np50064a011 |
| None | NON-PROTEIN TARGET | Activity | 0.0 | Zone units | 10.1021/np50064a011 |
| None | NON-PROTEIN TARGET | IC50 | 12.0 | nM | 10.1021/np9802872 |