(1R,4R,5S,8R,15R,18S,21R)-21-benzyl-18-[(1S)-1-hydroxyethyl]-4-methyl-8-(2-methylpropyl)-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octaazapentacyclo[13.12.4.1²,⁵.1⁹,¹².1²²,²⁵]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone
AlkaPlorer ID: AK001028
Synonym: None
IUPAC Name: (1S,4R,5S,8R,15S,18S,21R)-21-benzyl-18-[(1S)-1-hydroxyethyl]-4-methyl-8-(2-methylpropyl)-3-oxa-10,23,29,30-tetrathia-7,14,17,20,27,32,33,34-octazapentacyclo[13.12.4.12,5.19,12.122,25]tetratriaconta-2(34),9(33),11,22(32),24-pentaene-6,13,16,19,26-pentone
Structure
SMILES: CC(C)C[C@H]1N=C(O)[C@H]2N=C(O[C@@H]2C)[C@H]2CSSC[C@@H](N=C(O)C3=CSC1=N3)C(O)=N[C@@H]([C@H](C)O)C(O)=N[C@H](CC1=CC=CC=C1)C1=NC(=CS1)C(O)=N2
InChI: InChI=1S/C35H42N8O7S4/c1-16(2)10-20-34-40-22(12-51-34)28(45)38-24-14-53-54-15-25(33-43-27(18(4)50-33)32(49)36-20)39-29(46)23-13-52-35(41-23)21(11-19-8-6-5-7-9-19)37-31(48)26(17(3)44)42-30(24)47/h5-9,12-13,16-18,20-21,24-27,44H,10-11,14-15H2,1-4H3,(H,36,49)(H,37,48)(H,38,45)(H,39,46)(H,42,47)/t17-,18+,20+,21+,24+,25+,26-,27-/m0/s1
InChIKey: XTSHAALAASYFFM-NYVLYJCUSA-N
Reference
New Cyclic Peptides from the Ascidian<i>Lissoclinum</i><i>p</i><i>atella</i>
PubChem CID: 21775221
LOTUS: LTS0217268
NPASS: NPC475534
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lissoclinum patella | Lissoclinum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 815.038
TPSA？: 230.54999999999995
MolLogP？: 6.230500000000006
Number of H-Donors: 6
Number of H-Acceptors: 14
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | IC50 | 90.0 | nM | 10.1021/np9802872 |