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Leucinostatin NPDG C

AlkaPlorer ID: AK323711

Synonym: None

IUPAC Name: (2S,4S)-N-[(2S,4S,6R)-6-hydroxy-1-[[(2S,3R)-3-hydroxy-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-[[3-[[(2S)-1-(methylamino)propan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

Structure

SMILES: CCCC[C@@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CNC)[C@H](O)C(C)C

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InChI: InChI=1S/C61H111N11O12/c1-20-22-23-42(73)30-39(10)31-45(66-54(80)46-32-40(11)34-72(46)48(75)25-24-38(9)21-2)52(78)68-49(50(76)37(7)8)55(81)70-60(15,16)57(83)67-43(28-35(3)4)51(77)65-44(29-36(5)6)53(79)69-61(17,18)58(84)71-59(13,14)56(82)63-27-26-47(74)64-41(12)33-62-19/h24-25,35-46,49-50,62,73,76H,20-23,26-34H2,1-19H3,(H,63,82)(H,64,74)(H,65,77)(H,66,80)(H,67,83)(H,68,78)(H,69,79)(H,70,81)(H,71,84)/b25-24+/t38-,39+,40-,41-,42+,43-,44-,45-,46-,49-,50+/m0/s1

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InChIKey: UTOJVRFQBVCQEH-ZAPMAATISA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Ophiocordyceps sp. Ophiocordyceps Ophiocordycipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 1190.6239999999991

TPSA？: 334.69999999999993

MolLogP？: 2.756199999999996

Number of H-Donors: 12

Number of H-Acceptors: 13

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens BT-549 Activity nan None 10.1021/acs.jnatprod.0c00404
Homo sapiens HCC1806 Activity nan None 10.1021/acs.jnatprod.0c00404
Homo sapiens HCC1937 Activity nan None 10.1021/acs.jnatprod.0c00404
Homo sapiens MDA-MB-231 Activity nan None 10.1021/acs.jnatprod.0c00404
Homo sapiens MDA-MB-231 GI50 100.0 nM 10.1021/acs.jnatprod.0c00404
Homo sapiens MDA-MB-453 Activity nan None 10.1021/acs.jnatprod.0c00404
Homo sapiens MDA-MB-453 GI50 3.3 nM 10.1021/acs.jnatprod.0c00404
Homo sapiens SUM185PE Activity nan None 10.1021/acs.jnatprod.0c00404
Homo sapiens SUM185PE GI50 2.1 nM 10.1021/acs.jnatprod.0c00404
None Unchecked Ratio 92.0 None 10.1021/acs.jnatprod.0c00404

Metabolism Information