Cupolamide A
AlkaPlorer ID: AK076224
Synonym: ''
IUPAC Name: [(3S,6R,9R,12S,15R,18S,21S,23R)-9-[(2R)-butan-2-yl]-6-[4-(diaminomethylideneamino)butyl]-18-[2-[(4-hydroxybenzoyl)amino]ethyl]-12-(hydroxymethyl)-2,5,8,11,14,17,20-heptaoxo-3,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-23-yl] hydrogen sulfate
Structure
SMILES: CC[C@@H](C)[C@H]1N=C(O)[C@H](CO)N=C(O)[C@@H](C(C)C)N=C(O)[C@H](CCNC(=O)C2=CC=C(O)C=C2)N=C(O)[C@@H]2C[C@@H](OS(=O)(=O)O)CN2C(=O)[C@H](C(C)C)N=C(O)[C@@H](CCCCNC(=N)N)N=C1O
InChI: InChI=1S/C42H67N11O14S/c1-7-23(6)33-40(62)48-27(10-8-9-16-46-42(43)44)35(57)51-32(22(4)5)41(63)53-19-26(67-68(64,65)66)18-30(53)38(60)47-28(15-17-45-34(56)24-11-13-25(55)14-12-24)36(58)50-31(21(2)3)39(61)49-29(20-54)37(59)52-33/h11-14,21-23,26-33,54-55H,7-10,15-20H2,1-6H3,(H,45,56)(H,47,60)(H,48,62)(H,49,61)(H,50,58)(H,51,57)(H,52,59)(H4,43,44,46)(H,64,65,66)/t23-,26-,27-,28+,29+,30+,31-,32+,33-/m1/s1
InChIKey: RZHQTIDWVZLRBC-UJAYXUTDSA-N
Reference
Cupolamide A: A Cytotoxic Cyclic Heptapeptide from Two Samples of the Sponge <i>Theonella cupola</i>
PubChem CID: 163105911
LOTUS: LTS0247597
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella cupola | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 982.1279999999996
TPSA？: 410.91
MolLogP？: 2.268970000000009
Number of H-Donors: 13
Number of H-Acceptors: 14
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|