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Arjunglucoside II

PubChem CID: 52951052

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Compound Synonyms Arjunglucoside II, 62369-72-6, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, 2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside, arjunolic acid-28-O-glucoside, CHEMBL3907306, SCHEMBL21571936, CHEBI:67948, DTXSID901316386, HY-N8872, AKOS040761374, FS-6864, DA-61211, CS-0149280, Q27136425, 1-O-[2alpha,3beta,23-trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 46.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1240.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Uniprot Id P00690
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.0
Gsk 4 400 Rule False
Molecular Formula C36H58O10
Scaffold Graph Node Bond Level O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2
Prediction Swissadme 0.0
Inchi Key CJHYKSSBQRABTM-XJWBRSAFSA-N
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -3.884
Rotatable Bond Count 5.0
Logd 2.832
Synonyms arjunglucoside ii, arjunolic-acid-28-o-beta-d-glucoside
Esol Class Poorly soluble
Functional Groups CC(=O)O[C@@H](C)OC, CC=C(C)C, CO
Compound Name Arjunglucoside II
Prediction Hob Swissadme 0.0
Exact Mass 650.403
Formal Charge 0.0
Monoisotopic Mass 650.403
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 650.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.090470000000003
Inchi InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Quercus Ilex (Plant) Rel Props:Reference:ISBN:9788185042145
  • 14. Outgoing r'ship FOUND_IN to/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Terminalia Arjuna (Plant) Rel Props:Reference:ISBN:9788185042084
  • 17. Outgoing r'ship FOUND_IN to/from Terminalia Catappa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 18. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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