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Shanzhiside methyl ester

PubChem CID: 13892722

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Compound Synonyms Shanzhiside methyl ester, 64421-28-9, SHANZHISIDE METHYLESTER, HANZHISIDE METHYL ESTER, methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, Methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, Shanzhisidmethylester, MFCD00017416, MEGxp0_000430, CHEMBL1081414, ACon0_000910, ACon1_000460, HY-N0630R, CHEBI:193584, HY-N0630, Shanzhiside methyl ester (Standard), s9307, AKOS030573532, CCG-268713, FS65452, NCGC00169057-01, NCGC00169057-02, AC-34703, MS-26955, CS-0009621, NS00097692, F17713, BRD-K61757038-001-01-0, Z3247556297, (1S,4aS,5R,7S,7aS)-methyl 5,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, METHYL (1S,4AS,5R,7S,7AS)-5,7-DIHYDROXY-7-METHYL-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,6H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CCCC32)CC1
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)C[C@H]5O))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 28.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2OCCC3CCCC32)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 624.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -2.6
Gsk 4 400 Rule False
Molecular Formula C17H26O11
Scaffold Graph Node Bond Level C1=CC2CCCC2C(OC2CCCCO2)O1
Prediction Swissadme 0.0
Inchi Key KKSYAZCUYVRKML-IRDZEPHTSA-N
Silicos It Class Soluble
Fcsp3 0.8235294117647058
Logs -0.919
Rotatable Bond Count 5.0
Logd -0.417
Synonyms shanzhiside methyl ester, shanzhiside methylester
Esol Class Very soluble
Functional Groups CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1
Compound Name Shanzhiside methyl ester
Prediction Hob Swissadme 0.0
Exact Mass 406.148
Formal Charge 0.0
Monoisotopic Mass 406.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 406.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -0.38528080000000103
Inchi InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
Smiles C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

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