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Kingiside

PubChem CID: 12304884

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Compound Synonyms Kingiside, 25406-67-1, methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate, 1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-6-oxo-, methyl ester, (1S-(1alpha,4abeta,8beta,8abeta))-, 1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-, methyl ester, (1S,4aS,8S,8aS)-, DTXSID701104147, HY-N11795, AKOS040735201, CS-0851568, G89051, Methyl (1S,4aS,8S,8aS)-8-(I(2)-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-1H,3H-pyrano[3,4-c]pyran-5-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 161.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2C(CCCC2CC2CCCCC2)C1
Np Classifier Class Iridoids monoterpenoids, Secoiridoid monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]C)OC=O)C6))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 28.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1CC2CCOC(OC3CCCCO3)C2CO1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 635.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -1.7
Gsk 4 400 Rule False
Molecular Formula C17H24O11
Scaffold Graph Node Bond Level O=C1CC2C=COC(OC3CCCCO3)C2CO1
Prediction Swissadme 0.0
Inchi Key QZCJFXSHMSZCLH-QAPDQXECSA-N
Silicos It Class Soluble
Fcsp3 0.7647058823529411
Logs -1.013
Rotatable Bond Count 5.0
Logd -0.104
Synonyms kingiside
Esol Class Very soluble
Functional Groups CC(=O)OC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1
Compound Name Kingiside
Prediction Hob Swissadme 0.0
Exact Mass 404.132
Formal Charge 0.0
Monoisotopic Mass 404.132
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 404.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.9712816000000011
Inchi InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1
Smiles C[C@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Gentiana Straminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Ligustrum Lucidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10376004
  • 14. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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