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Clonostachin

AlkaPlorer ID: AK091003

Synonym: None

IUPAC Name: [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2R,3S)-2-[[(2R)-2-[[(2S,4R)-1-[2-[[(2R)-2-[[2-[[(2S,4R)-1-[(2R)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-methylpentanoate

Structure

SMILES: CC[C@H](C)[C@@H](N=C(O)[C@@](C)(CC)N=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)N=C(O)[C@@](C)(CC)N=C(O)C(C)(C)N=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@](C)(CC)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@](C)(CC)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)N=C(C)O)C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO

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InChI: InChI=1S/C78H134N14O25/c1-22-41(10)55(64(109)117-57(54(101)38-94)56(102)53(100)37-93)81-66(111)75(18,23-2)86-63(108)52-32-45(98)34-90(52)69(114)74(16,17)87-67(112)76(19,24-3)88-65(110)72(12,13)83-62(107)51-31-46(99)36-92(51)71(116)78(21,26-5)85-59(104)48(28-40(8)9)80-61(106)50-30-44(97)35-91(50)70(115)77(20,25-4)84-58(103)47(27-39(6)7)79-60(105)49-29-43(96)33-89(49)68(113)73(14,15)82-42(11)95/h39-41,43-57,93-94,96-102H,22-38H2,1-21H3,(H,79,105)(H,80,106)(H,81,111)(H,82,95)(H,83,107)(H,84,103)(H,85,104)(H,86,108)(H,87,112)(H,88,110)/t41-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,75+,76+,77-,78+/m0/s1

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InChIKey: FXTKDCWUFZIDPM-QPEYCMPISA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Clonostachys sp. Clonostachys Bionectriaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 1668.0029999999997

TPSA？: 615.5100000000002

MolLogP？: 3.6523000000000017

Number of H-Donors: 19

Number of H-Acceptors: 25

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger MIC 118.0 ug.mL-1 10.1021/np3008842
Candida albicans Candida albicans MIC 118.0 ug.mL-1 10.1021/np3008842
Cryptococcus neoformans Cryptococcus neoformans MIC 118.0 ug.mL-1 10.1021/np3008842
Staphylococcus aureus Staphylococcus aureus MIC 118.0 ug.mL-1 10.1021/np3008842

Metabolism Information