Molecule

Phakellistatin 13

AlkaPlorer ID: AK026885

Synonym: None

IUPAC Name: (6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

Structure

SMILES: CC(C)C[C@@H]1N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O

InChI: InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1

InChIKey: GCYCNNNVEBIXIM-SKOSDCFOSA-N

Reference

Proline-Containing Cyclopeptides from the Marine Sponge <i>Phakellia fusca</i>

PubChem CID: 11125657

LOTUS: LTS0088043

NPASS: NPC162860

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Potentilla indica	Potentilla	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Clusia grandiflora	Clusia	Clusiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alcaligenes faecalis	Alcaligenes	Alcaligenaceae	Burkholderiales	Betaproteobacteria	Pseudomonadota	None	Bacteria
Pedicularis lasiophrys	Pedicularis	Orobanchaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pardachirus pavoninus	Pardachirus	Soleidae	Pleuronectiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Intsia bijuga	Intsia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Peltodoris nobilis	Peltodoris	Discodorididae	Nudibranchia	Gastropoda	Mollusca	Metazoa	Eukaryota
Cassinia aculeata	Cassinia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Acacia georginae	Acacia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Picrodendron baccatum	Picrodendron	Picrodendraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 798.9419999999999

TPSA？: 239.59

MolLogP？: 4.632500000000006

Number of H-Donors: 7

Number of H-Acceptors: 8

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Bel-7402	ED50	0.01	ug ml-1	10.1021/np060006n
Homo sapiens	HL-60	Activity	nan	None	10.1021/np020223y
None	NON-PROTEIN TARGET	ED50	1.0	10'-2 ug/ml	10.1021/np020223y