This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[(1S,4aS,5R,7aR)-5-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

PubChem CID: 17750979

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
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 CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]OCO[C@@H]OC=C[C@H][C@@H]6C=C[C@@H]5O)))COC=O)cccccc6))O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 33.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 747.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(1S,4aS,5R,7aR)-5-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.1
Gsk 4 400 Rule False
Molecular Formula C22H26O11
Scaffold Graph Node Bond Level O=C(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1
Prediction Swissadme 0.0
Inchi Key GLACGTLACKLUJX-PPYGTHKISA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -1.924
Rotatable Bond Count 7.0
Logd -0.007
Synonyms agnuside
Esol Class Very soluble
Functional Groups CC(C)=CC, CO, COC(C)O[C@H]1CCC=CO1, cC(=O)OC, cO
Compound Name [(1S,4aS,5R,7aR)-5-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 466.148
Formal Charge 0.0
Monoisotopic Mass 466.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 466.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -1.6799672545454554
Inchi InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21+,22?/m1/s1
Smiles C1=CO[C@H]([C@@H]2[C@H]1[C@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
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 Crescentia Cujete (Plant) Rel Props:Reference:ISBN:9770976605004
  • 2. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Reference:ISBN:9788185042053
  • 3. Outgoing r'ship FOUND_IN to/from Schnabelia Terniflora (Plant) Rel Props:Reference:ISBN:9770976605004
  • 4. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:ISBN:9770976605004
  • 5. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:ISBN:9770976605004
  • 6. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Vitex Peduncularis (Plant) Rel Props:Reference:ISBN:9770976605004
  • 8. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home