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Glochidiol

PubChem CID: 13969554

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Compound Synonyms glochidiol, 6610-56-6, 20(29)-lupene-1beta,3alpha-diol, lup-20(29)-ene-1beta,3alpha-diol, (1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol, CHEBI:67598, DTXSID701318386, Lup-20(29)-ene-1,3-diol, HY-N3950, AKOS032962195, FG42662, FS-8932, DA-53580, CS-0024503, Q27136068, (1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol, (1R,3AR,5AR,5BR,7AS,9R,11R,11AR,11BS,13AR,13BR)-3A,5A,5B,8,8,11A-HEXAMETHYL-1-(PROP-1-EN-2-YL)-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-9,11-DIOL
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Np Classifier Class Lupane triterpenoids
Deep Smiles CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@H]C6C)C))O))))))))))))))C
Heavy Atom Count 32.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 801.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.9
Gsk 4 400 Rule False
Molecular Formula C30H50O2
Scaffold Graph Node Bond Level C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Prediction Swissadme 0.0
Inchi Key SWEUJTWPRYKNNX-DZEONHSJSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9333333333333332
Logs -5.667
Rotatable Bond Count 1.0
Logd 5.228
Synonyms glochidiol
Esol Class Poorly soluble
Functional Groups C=C(C)C, CO
Compound Name Glochidiol
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.1259136
Inchi InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C
Nring 5.0
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 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 Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 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 Glochidion Ellipticum (Plant) Rel Props:Reference:ISBN:9770972795006
  • 8. Outgoing r'ship FOUND_IN to/from Glochidion Heyneanum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 9. Outgoing r'ship FOUND_IN to/from Glochidion Hohenackeri (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053
  • 10. Outgoing r'ship FOUND_IN to/from Glochidion Multiloculare (Plant) Rel Props:Reference:ISBN:9788185042084
  • 11. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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