120853-15-8
AlkaPlorer ID: AK032160
Synonym: '', 'Patellamide B', 'Patellamide D'
IUPAC Name: (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-18-[(2R)-butan-2-yl]-7,21,25-trimethyl-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]1N=C(O)C2=CSC(=N2)[C@@H](CC2=CC=CC=C2)N=C(O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@@H](C)CC)N=C(O)C2=CSC(=N2)[C@@H](C)N=C(O)[C@H]2N=C1O[C@@H]2C
InChI: InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/t18-,19+,20-,21-,22-,24-,27+,28+,29+,30+/m1/s1
InChIKey: HZUISCIYFHWTKA-RKQMLEEXSA-N
Reference
New cyclic peptides with cytotoxic activity from the ascidian Lissoclinum patella
PubChem CID: 163015227
LOTUS: LTS0227207
SuperNatural Ⅲ: SN0139924-05
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lissoclinum patella | Lissoclinum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 776.9860000000001
TPSA？: 199.32
MolLogP？: 7.381400000000007
Number of H-Donors: 4
Number of H-Acceptors: 12
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|