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Zeylasterone

PubChem CID: 13945472

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Compound Synonyms zeylasterone, (6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-6a,6b,8a,11,14a-pentamethyl-5-oxo-7,8,9,10,12,12a,13,14-octahydropicene-4-carboxylic acid, 78012-25-6, CHEMBL518411, SCHEMBL2398368, HY-N10849, CS-0637138
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12
Deep Smiles COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=O)cc6ccO)cc6C=O)O)))O))))))))[C@]6CC%10))C)))C))))))C
Heavy Atom Count 37.0
Classyfire Class Phenanthrenes and derivatives
Scaffold Graph Node Level OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-6a,6b,8a,11,14a-pentamethyl-5-oxo-7,8,9,10,12,12a,13,14-octahydropicene-4-carboxylic acid
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 6.6
Gsk 4 400 Rule False
Molecular Formula C30H38O7
Scaffold Graph Node Bond Level O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21
Prediction Swissadme 0.0
Inchi Key DXDSZUXZQIKMRQ-GMZGOHOASA-N
Silicos It Class Poorly soluble
Fcsp3 0.6333333333333333
Rotatable Bond Count 3.0
Synonyms zeylasterol, zeylasterone
Esol Class Poorly soluble
Functional Groups COC(C)=O, cC(=O)C=C(C)C, cC(=O)O, cO
Compound Name Zeylasterone
Prediction Hob Swissadme 0.0
Exact Mass 510.262
Formal Charge 0.0
Monoisotopic Mass 510.262
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 510.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.092187400000001
Inchi InChI=1S/C30H38O7/c1-26-7-8-27(2,25(36)37-6)15-20(26)30(5)12-10-28(3)16-13-18(32)23(33)22(24(34)35)21(16)17(31)14-19(28)29(30,4)11-9-26/h13-14,20,32-33H,7-12,15H2,1-6H3,(H,34,35)/t20-,26-,27-,28+,29-,30+/m1/s1
Smiles C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C(=O)O)O)O)C)C)(C)C(=O)OC
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Celastrus Paniculatus (Plant) Rel Props:Reference:ISBN:9788190648912
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Kokoona Zeylanica (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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