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Enniatin B

PubChem CID: 164754

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Compound Synonyms Enniatin B, 917-13-5, Enniatins, 3-N-Methylvaline Enniatin, UNII-H02S2TZR95, H02S2TZR95, (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, CHEBI:64649, ENNIATIN B [MI], DTXSID30891862, (3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 2,8,14-Triaza-3,6,9,12,15,18-hexakis(methylethyl)-2,8,14-trimethyl-5,11,17-trioxacyclooctadecane-1,4,7,10,13,16-hexaone, CYCLO((2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL), (3s,6r,9s,12r,18r)-3,9,15-tris((2s)-butan-2-yl)-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, (3s,6r,9s,12r,18r)-3,9,15-tris[(2s)-butan-2-yl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, MLS000876784, CHEMBL469036, MEGxm0_000284, SCHEMBL20335498, ACon0_000434, ACon1_001415, DTXCID301031283, HMS2269N19, HY-N3806, MSK001560, AKOS032948909, NCGC00180529-01, BE162722, DA-73116, SMR000440570, MSK001560-100, CS-0024254, NS00094905, G12519, Enniatin B Solution in Acetonitrile, 100ug/mL, BRD-K01613490-001-01-9, Q27133360, (3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-Hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexaone, (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15, 18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8, 11,14,17-hexone, 4,10,16-trimethyl-3,6,9,12,15,18-hexakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 6,12,18-triisopropyl-4,10,16-trimethyl-3,9,15-tris(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 695-639-0
Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 952.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id P42858, P51151, P10636, P51450, P02791, Q03164, P28482, O15118, Q13315, Q6W5P4, Q16236, O00167, Q96QE3, C4YTQ8, O95149, O89049, P84022, O75496, Q99700, P43220, P01215, Q9NUW8, O75874, O95398, Q03431, P63092
Iupac Name (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Prediction Hob 0.0
Target Id NPT1197, NPT537, NPT51, NPT282, NPT538, NPT524, NPT1416
Xlogp 6.5
Molecular Formula C33H57N3O9
Prediction Swissadme 0.0
Inchi Key MIZMDSVSLSIMSC-VYLWARHZSA-N
Fcsp3 0.8181818181818182
Logs -3.746
Rotatable Bond Count 6.0
Logd 2.048
Compound Name Enniatin B
Prediction Hob Swissadme 0.0
Exact Mass 639.409
Formal Charge 0.0
Monoisotopic Mass 639.409
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 639.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -7.5311522
Inchi InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1
Smiles CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
Nring 1.0
Defined Bond Stereocenter Count 0.0