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name Structure Reference Source Properties Activities Metabolism

3-oxo-3-{[(1S,3R,5R,7S,8S,9R,14R,15R,18S,19R,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2S,4S,8E)-4-methyl-12-(1-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31

AlkaPlorer ID: AK544286

Synonym: None

IUPAC Name: 3-oxo-3-[[(10E,12E,15R,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]propanoic acid

Structure

SMILES: CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C=C/C=C/C1C)CC(O)C2O

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InChI: InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+/t34-,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,55-,56?,59?/m0/s1

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InChIKey: VAYOSPAPALLOIO-WBWCZIISSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None None Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 1142.476

TPSA？: 369.5700000000001

MolLogP？: 3.5134700000000065

Number of H-Donors: 15

Number of H-Acceptors: 18

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger MIC 2000.0 nM 10.1016/j.bmcl.2005.12.024
Bacillus subtilis Bacillus subtilis MIC 5000.0 nM 10.1016/j.bmcl.2005.12.024
Candida albicans Candida albicans MIC 2000.0 nM 10.1016/j.bmcl.2005.12.024
Mucor mucedo Mucor mucedo MIC 10000.0 nM 10.1016/j.bmcl.2005.12.024
Penicillium chrysogenum Penicillium chrysogenum MIC 1000.0 nM 10.1016/j.bmcl.2005.12.024
Rhizopus arrhizus Rhizopus arrhizus MIC 1000.0 nM 10.1016/j.bmcl.2005.12.024
Rhodotorula mucilaginosa Rhodotorula mucilaginosa MIC 2000.0 nM 10.1016/j.bmcl.2005.12.024
Saccharomyces cerevisiae Saccharomyces cerevisiae Activity nan None 10.1016/j.bmcl.2005.12.024
Saccharomyces cerevisiae Saccharomyces cerevisiae MIC 5000.0 nM 10.1016/j.bmcl.2005.12.024
Schizosaccharomyces pombe Schizosaccharomyces pombe MIC 2000.0 nM 10.1016/j.bmcl.2005.12.024

Metabolism Information