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Niazimicin A

PubChem CID: 10247749

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Compound Synonyms 147821-49-6, Niazimicin A, HY-N8503, AKOS040762116, CS-0145192
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 133.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2)CC1
Deep Smiles CCOC=S)NCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 24.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCCCO2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 404.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name O-ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.7
Superclass Organic oxygen compounds
Subclass Carbohydrates and carbohydrate conjugates
Gsk 4 400 Rule True
Molecular Formula C16H23NO6S
Scaffold Graph Node Bond Level c1ccc(OC2CCCCO2)cc1
Prediction Swissadme 1.0
Inchi Key JOSHUAQJVMGTGS-NBUQLFNLSA-N
Silicos It Class Soluble
Fcsp3 0.5625
Logs -3.12
Rotatable Bond Count 6.0
Logd 1.581
Synonyms Niazimicine, O-Ethyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, Niazimicin a, Niazimicin b, Niazimicine a, Niazimicine b, Niazimicin, niazimicin
Esol Class Soluble
Functional Groups CNC(=S)OC, CO, cO[C@@H](C)OC
Compound Name Niazimicin A
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 357.125
Formal Charge 0.0
Monoisotopic Mass 357.125
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 357.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.5884536000000007
Inchi InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)/t9-,12-,13+,14+,15-/m0/s1
Smiles CCOC(=S)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Phenolic glycosides