Molecule

3,12-bis(butan-2-yl)-27-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-24-(propan-2-yl)-1,4,10,13,16,22,25,28-octaazatetracyclo[28.3.0.0?,¹?.0¹?,²²]tritriacontan-2,5,11,14,17,23,26,29-octone

AlkaPlorer ID: AK099190

Synonym: None

IUPAC Name: (3S,6S,12S,15S,18S,24S,27S,30S)-3,12-bis[(2S)-butan-2-yl]-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C1=O

InChI: InChI=1S/C49H73N9O8/c1-9-29(7)40-48(65)58-23-15-20-38(58)46(63)55-41(30(8)10-2)49(66)57-22-14-19-37(57)45(62)52-35(25-31-26-50-33-17-12-11-16-32(31)33)43(60)53-39(28(5)6)47(64)56-21-13-18-36(56)44(61)51-34(24-27(3)4)42(59)54-40/h11-12,16-17,26-30,34-41,50H,9-10,13-15,18-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,60)(H,54,59)(H,55,63)/t29-,30-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

InChIKey: MZDYKBQADUUMIO-KJCFDAGBSA-N

Reference

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

PubChem CID: 46209787

LOTUS: LTS0034277

NPASS: NPC286484

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
Phakellia fusca	Phakellia	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Acacia georginae	Acacia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Picrodendron baccatum	Picrodendron	Picrodendraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 916.1779999999997

TPSA？: 239.67

MolLogP？: 7.116800000000008

Number of H-Donors: 6

Number of H-Acceptors: 8

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Bel-7402	Activity	None	None	10.1021/np9008267
Mus musculus	P388	Activity	None	None	10.1021/np9008267