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Parkeol

PubChem CID: 12313974

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Compound Synonyms Parkeol, 514-45-4, lanosta-9(11),24-dien-3beta-ol, Delta(9(11),24)-lanostadien-3beta-ol, 5alpha-lanosta-9(11),24-dien-3beta-ol, (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, lanost-9(11)-en-3 beta-ol, CHEBI:63460, DTXSID20487430, 4,4,14alpha-trimethyl-5alpha-cholesta-9(11),24-dien-3beta-ol, Lanosta-9(11),24-dien-3-ol, (3b)-, (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, SCHEMBL26642848, DTXCID20438240, DTXCID001378874, FM88E87P32, HY-N12956, (e)-2,6-Dimethyl-2,5-heptadienoate, (3beta)-Lanosta-9(11),24-dien-3-ol, CS-1098902, Lanosta-9(11),24-dien-3-ol, (3beta)-, C19918, Q27132633, (3S,5R,8R,10R,13R,14R,17R)-4,4,10,13,14-PENTAMETHYL-17-((2R)-6-METHYLHEPT-5-EN-2-YL)-2,3,5,6,7,8,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-OL
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class Lanostane, Tirucallane and Euphane triterpenoids
Deep Smiles CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C
Heavy Atom Count 31.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 754.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.2
Gsk 4 400 Rule False
Molecular Formula C30H50O
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCCC2C1
Prediction Swissadme 0.0
Inchi Key MLVSYGCURCOSKP-FXCPCPCLSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8666666666666667
Logs -6.875
Rotatable Bond Count 4.0
Logd 6.111
Synonyms parkeol
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name Parkeol
Prediction Hob Swissadme 0.0
Exact Mass 426.386
Formal Charge 0.0
Monoisotopic Mass 426.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 426.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.024019800000003
Inchi InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1
Smiles C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Nring 4.0
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 Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aesculus Hippocastanum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 3. Outgoing r'ship FOUND_IN to/from Cajanus Cajan (Plant) Rel Props:Reference:ISBN:9788172362089
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Reference:ISBN:9770972795006
  • 8. Outgoing r'ship FOUND_IN to/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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