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Burkholdines 1119

AlkaPlorer ID: AK071487

Synonym: None

IUPAC Name: 2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide

Structure

SMILES: CCCCCCCCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)C2=CC=C(O)C=C2)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1

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InChI: InChI=1S/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52+/m1/s1

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InChIKey: PCAQFZPDERWHAA-VRRGNMFESA-N

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Properties Information

Molecule Weight: 1200.3080000000002

TPSA？: 545.5299999999999

MolLogP？: -7.719700000000035

Number of H-Donors: 20

Number of H-Acceptors: 22

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger MIC 0.1 ug.mL-1 10.1021/np300108u
Aspergillus niger Aspergillus niger Ratio 25.0 None 10.1021/np300108u
Candida albicans Candida albicans MIC 0.4 ug.mL-1 10.1021/np300108u
Saccharomyces cerevisiae Saccharomyces cerevisiae MIC 0.1 ug.mL-1 10.1021/np300108u
None ADMET HC10 15.0 ug ml-1 10.1021/np300108u
None Unchecked Ratio 38.0 None 10.1021/np300108u

Metabolism Information