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Pteroside C

PubChem CID: 169728

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Compound Synonyms Pteroside C, 35910-17-9, CHEMBL5278532, (2R-trans)-6-(2-(beta-D-Glucopyranosyloxy)ethyl)-2,3-dihydro-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one, 1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-2-(hydroxymethyl)-2,5,7-trimethyl-, (2R-trans)-, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one (2R-trans)-, (2R,3R)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one, (2R,3R)-3-hydroxy-2,5,7-trimethyl-6-(2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)-2,3-dihydroinden-1-one, DTXSID70957330, BDBM50610538, 2-(1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl hexopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CCC(CCCC3CCCCC3)CC12
Deep Smiles OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)[C@@H][C@H]5O))C)))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 28.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1CCC2CCC(CCOC3CCCCO3)CC12
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 556.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2R,3R)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -0.2
Gsk 4 400 Rule True
Molecular Formula C20H28O8
Scaffold Graph Node Bond Level O=C1CCc2ccc(CCOC3CCCCO3)cc21
Prediction Swissadme 0.0
Inchi Key VKDMMOFAMUXTQZ-AKMQMZFLSA-N
Silicos It Class Soluble
Fcsp3 0.65
Logs -1.688
Rotatable Bond Count 5.0
Logd -0.056
Synonyms pteroside c
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, cC(C)=O
Compound Name Pteroside C
Prediction Hob Swissadme 0.0
Exact Mass 396.178
Formal Charge 0.0
Monoisotopic Mass 396.178
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 396.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.0256746285714287
Inchi InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13-,15-,17-,18+,19-,20-/m1/s1
Smiles C[C@@H]1[C@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False