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Burkholdine 1213

AlkaPlorer ID: AK071504

Synonym: None

IUPAC Name: (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-9,15-bis(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-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](CC(N)=O)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/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25-,27-,28+,29-,30+,31-,32-,33+,38-,39+,40-,41-,42+,43+,44-,52+/m1/s1

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InChIKey: WATGQJRVYCRUDS-AAFQVBDFSA-N

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Properties Information

Molecule Weight: 1230.2900000000004

TPSA？: 582.8299999999999

MolLogP？: -9.222300000000024

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 12.5 ug.mL-1 10.1021/np300108u
Candida albicans Candida albicans MIC 12.5 ug.mL-1 10.1021/np300108u
Saccharomyces cerevisiae Saccharomyces cerevisiae MIC 0.4 ug.mL-1 10.1021/np300108u
None ADMET HC10 10.0 ug ml-1 10.1021/np300108u
None Unchecked Ratio 1.0 None 10.1021/np300108u

Metabolism Information