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Leucinostatin NPDG B

AlkaPlorer ID: AK323710

Synonym: None

IUPAC Name: (2S,4S)-N-[(2S,4R)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-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)CN(C)C)[C@H](O)C(C)C

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InChI: InChI=1S/C62H111N11O12/c1-21-39(9)26-27-49(76)73-34-41(11)33-47(73)55(81)66-46(32-40(10)24-23-25-43(74)22-2)53(79)68-50(51(77)38(7)8)56(82)70-61(15,16)58(84)67-44(30-36(3)4)52(78)65-45(31-37(5)6)54(80)69-62(17,18)59(85)71-60(13,14)57(83)63-29-28-48(75)64-42(12)35-72(19)20/h26-27,36-42,44-47,50-51,77H,21-25,28-35H2,1-20H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b27-26+/t39-,40+,41-,42-,44-,45-,46-,47-,50-,51+/m0/s1

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InChIKey: IWHRDZSFTXTOFB-JCVNKPDFSA-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: 1202.634999999999

TPSA？: 322.74999999999994

MolLogP？: 3.3065999999999987

Number of H-Donors: 10

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 3.5 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