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Leucinostatin NPDG A

AlkaPlorer ID: AK323709

Synonym: None

IUPAC Name: (2S,4S)-N-[(2S,4R)-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-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

Structure

SMILES: CCC(=O)CCC[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/C61H109N11O12/c1-20-38(9)25-26-48(75)72-34-40(11)32-46(72)54(80)66-45(31-39(10)23-22-24-42(73)21-2)52(78)68-49(50(76)37(7)8)55(81)70-60(15,16)57(83)67-43(29-35(3)4)51(77)65-44(30-36(5)6)53(79)69-61(17,18)58(84)71-59(13,14)56(82)63-28-27-47(74)64-41(12)33-62-19/h25-26,35-41,43-46,49-50,62,76H,20-24,27-34H2,1-19H3,(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)/b26-25+/t38-,39+,40-,41-,43-,44-,45-,46-,49-,50+/m0/s1

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InChIKey: SBNBGFXCBVRYJD-PWXAJYDPSA-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: 1188.6079999999993

TPSA？: 331.5399999999999

MolLogP？: 2.964399999999997

Number of H-Donors: 11

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 5.4 nM 10.1021/acs.jnatprod.0c00404
Homo sapiens SUM185PE Activity nan None 10.1021/acs.jnatprod.0c00404
Homo sapiens SUM185PE GI50 3.9 nM 10.1021/acs.jnatprod.0c00404
None Unchecked Ratio 92.0 None 10.1021/acs.jnatprod.0c00404

Metabolism Information