Molecule

N-[15-(3-carbamimidamidopropyl)-9-(2-carbamoylethyl)-18-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)(methoxy)methyl]-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-3,4-dimethyl-5-oxopyrrolidine-2-carboxamide

AlkaPlorer ID: AK075910

Synonym: None

IUPAC Name: (2S,3S,4R)-N-[(3S,6R,9S,12S,15R,18R,21R,22R)-9-(3-amino-3-oxopropyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1R)-1-hydroxyethyl]-6-[(R)-(4-hydroxyphenyl)-methoxymethyl]-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3,4-dimethyl-5-oxopyrrolidine-2-carboxamide

Structure

SMILES: CO[C@H](C1=CC=C(O)C=C1)[C@H]1N=C(O)[C@H](CCC(=N)O)N(C)C(=O)[C@H](CC(C)C)N=C(O)[C@@H](CCCNC(=N)N)N=C(O)[C@@H]([C@@H](C)O)N=C(O)[C@H](N=C(O)[C@H]2N=C(O)[C@H](C)[C@@H]2C)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O

InChI: InChI=1S/C47H74N12O14/c1-21(2)20-30-44(69)59(9)31(17-18-32(48)62)40(65)57-36(37(72-10)27-13-15-28(61)16-14-27)45(70)58(8)24(5)46(71)73-26(7)35(56-41(66)33-22(3)23(4)38(63)54-33)43(68)55-34(25(6)60)42(67)52-29(39(64)53-30)12-11-19-51-47(49)50/h13-16,21-26,29-31,33-37,60-61H,11-12,17-20H2,1-10H3,(H2,48,62)(H,52,67)(H,53,64)(H,54,63)(H,55,68)(H,56,66)(H,57,65)(H4,49,50,51)/t22-,23+,24-,25+,26+,29+,30-,31-,33-,34+,35+,36+,37+/m0/s1

InChIKey: LDVDYMWYVBJGBO-HNNCHNCWSA-N

Reference

Callipeltins B and C; bioactive peptides from a marine Lithistida sponge Callipelta sp

PubChem CID: 15941014

LOTUS: LTS0142183

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	None	Neopeltidae	Tetractinellida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 1031.179

TPSA？: 418.1300000000001

MolLogP？: 2.9409400000000128

Number of H-Donors: 13

Number of H-Acceptors: 15

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HeLa	IC50	98000.0	nM	10.1016/j.bmcl.2007.07.003