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,4aR,5S,7S,8S,8aR)-8-benzoyloxy-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

PubChem CID: 118707632

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

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL3314494, BDBM50046956
Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 781.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id P37238
Iupac Name (1S,4aR,5S,7S,8S,8aR)-8-benzoyloxy-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Prediction Hob 0.0
Xlogp 4.6
Molecular Formula C27H36O6
Prediction Swissadme 1.0
Inchi Key ZBHRERABGSTQPS-ARBGMGSWSA-N
Fcsp3 0.5555555555555556
Logs -4.082
Rotatable Bond Count 8.0
Logd 3.45
Compound Name (1S,4aR,5S,7S,8S,8aR)-8-benzoyloxy-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 456.251
Formal Charge 0.0
Monoisotopic Mass 456.251
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 456.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -5.143835254545454
Inchi InChI=1S/C27H36O6/c1-17(13-16-28)11-12-20-18(2)21(29)22(33-24(30)19-9-6-5-7-10-19)23-26(20,3)14-8-15-27(23,4)25(31)32/h5-7,9-10,13,20-23,28-29H,2,8,11-12,14-16H2,1,3-4H3,(H,31,32)/b17-13+/t20-,21+,22-,23-,26-,27+/m1/s1
Smiles C/C(=C\CO)/CC[C@@H]1C(=C)[C@@H]([C@H]([C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Bassia Scoparia (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Centaurea Scoparia (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Eleocharis Dulcis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Hovenia Dulcis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Lippia Dulcis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Prunus Dulcis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Uvaria Dulcis (Plant) Rel Props:Reference:
Back to Browse   Back to Home