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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate

PubChem CID: 656568

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Compound Synonyms Sinalbin, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate, Glucosinalbin, 20196-67-2, p-Hydroxybenzyl glucosinolate, 19253-84-0, CHEBI:9151, Sinalbin (4-Hydroxybenzyl-GS), CID 656568, NS00094477, C08426, Q64017479
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 220.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)CC1CCCCC1
Np Classifier Class Glucosinolates
Deep Smiles OC[C@H]O[C@@H]SC=NOS=O)=O)O))))Ccccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 27.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level NC(CC1CCCCC1)SC1CCCCO1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 602.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -0.6
Gsk 4 400 Rule False
Molecular Formula C14H19NO10S2
Scaffold Graph Node Bond Level N=C(Cc1ccccc1)SC1CCCCO1
Prediction Swissadme 0.0
Inchi Key WWBNBPSEKLOHJU-LPUQOGTASA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -0.486
Rotatable Bond Count 7.0
Logd -1.161
Synonyms sinalbin
Esol Class Very soluble
Functional Groups CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO, cO
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Prediction Hob Swissadme 0.0
Exact Mass 425.045
Formal Charge 0.0
Monoisotopic Mass 425.045
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 425.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -1.8210538444444453
Inchi InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1
Smiles C1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Amino acids and Peptides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Amino acid glycosides

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