Mollamide B
AlkaPlorer ID: AK018686
Synonym: None
IUPAC Name: (2S,5S,8S,14S,17S,20R)-14-benzyl-5-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
Structure
SMILES: C=CC(C)(C)O[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H](C(C)C)NC1=O
InChI: InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)40-28(21(4)5)34-38-25(19-49-34)30(43)39-27(20(2)3)32(45)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,45)(H,39,43)(H,40,46)(H,41,44)/t22-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKey: DXCFOKOBTQHBHK-GBUGJBKCSA-N
Reference
Mollamides B and C, Cyclic Hexapeptides from the Indonesian Tunicate <i>Didemnum molle</i>
PubChem CID: 24899159
LOTUS: LTS0149554
SuperNatural Ⅲ: SN0077846-03
NPASS: NPC283783
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Didemnum molle | Didemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 696.915
TPSA？: 158.29999999999998
MolLogP？: 2.368500000000004
Number of H-Donors: 4
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np700718p |
| Cryptococcus neoformans | Cryptococcus neoformans | Activity | nan | None | 10.1021/np700718p |
| Homo sapiens | Cyclooxygenase-2 | Activity | nan | None | 10.1021/np700718p |
| Homo sapiens | MCF7 | Inhibition | 44.0 | % | 10.1021/np700718p |
| Homo sapiens | NCI-H460 | Inhibition | 29.0 | % | 10.1021/np700718p |
| Homo sapiens | SF-268 | Inhibition | 42.0 | % | 10.1021/np700718p |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 48700.0 | nM | 10.1021/np700718p |
| Leishmania donovani | Leishmania donovani | IC50 | 18.0 | ug.mL-1 | 10.1021/np700718p |
| Leishmania donovani | Leishmania donovani | IC90 | 35.0 | ug.mL-1 | 10.1021/np700718p |
| Mycobacterium intracellulare | Mycobacterium intracellulare | Activity | nan | None | 10.1021/np700718p |
| Nakaseomyces glabratus | Nakaseomyces glabratus | Activity | nan | None | 10.1021/np700718p |
| Pichia kudriavzevii | Pichia kudriavzevii | Activity | nan | None | 10.1021/np700718p |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 2.0 | ug.mL-1 | 10.1021/np700718p |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 2.1 | ug.mL-1 | 10.1021/np700718p |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np700718p |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np700718p |