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Burkholdine 1215

AlkaPlorer ID: AK071493

Synonym: None

IUPAC Name: (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-9-(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2R,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-3-yl]-2-hydroxyacetamide

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]([C@H](O)C(N)=O)C(=O)N1

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InChI: InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-10-11-34(85-52-44(76)42(74)33(68)24-84-52)41(73)32(67)18-26-19-36(70)59-30(22-64)48(80)62-38(40(72)25-12-14-27(66)15-13-25)51(83)60-28(16-17-53)46(78)56-21-37(71)58-29(20-35(54)69)47(79)61-31(23-65)49(81)63-39(50(82)57-26)43(75)45(55)77/h12-15,26,28-34,38-44,52,64-68,72-76H,2-11,16-24,53H2,1H3,(H2,54,69)(H2,55,77)(H,56,78)(H,57,82)(H,58,71)(H,59,70)(H,60,83)(H,61,79)(H,62,80)(H,63,81)/t26-,28-,29+,30-,31+,32-,33-,34+,38-,39+,40-,41-,42+,43+,44-,52-/m1/s1

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InChIKey: ARGJHMFHVZLKHE-XNVVSZGOSA-N

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Properties Information

Molecule Weight: 1216.3070000000002

TPSA？: 565.7599999999999

MolLogP？: -8.748900000000026

Number of H-Donors: 21

Number of H-Acceptors: 23

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger MIC 0.15 ug.mL-1 10.1021/np300108u
Candida albicans Candida albicans MIC 0.15 ug.mL-1 10.1021/np300108u
Saccharomyces cerevisiae Saccharomyces cerevisiae MIC 0.15 ug.mL-1 10.1021/np300108u
None ADMET HC10 5.0 ug ml-1 10.1021/np300108u
None Unchecked Ratio 33.0 None 10.1021/np300108u

Metabolism Information