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Lantadene B

PubChem CID: 15560077

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Compound Synonyms Lantadene B, 467-82-3, HSDB 3504, A54682CY7G, BRN 3078144, DTXSID60196913, 3-10-00-04397 (Beilstein Handbook Reference), (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid, Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 3-methylcrotonate, 22-((3-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22,beta)-, Olean-12-en-28-oic acid, 22-((3-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (22beta)-, (4R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-((3-methylbut-2-enoyl)oxy)-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid, OLEAN-12-EN-28-OIC ACID, 22-((3-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-3-OXO-, (22.BETA.)-, UNII-A54682CY7G, CHEMBL2413418, DTXCID00119404, AKOS040752412, NS00094749, Q27273646, Olean12en28oic acid, 22betahydroxy3oxo, 3methylcrotonate, 22((3Methyl1oxo2butenyl)oxy)3oxoolean12en28oic acid, (22,beta), Olean12en28oic acid, 22((3methyl1oxo2butenyl)oxy)3oxo, (22beta), OLEAN-12-ENE-28-OIC ACID, 22-HYDROXY-3-OXO-, 3-METHYLCROTONATE, OLEAN-12-EN-28-OIC ACID, 22-((3-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-3-OXO-, (22BETA)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 80.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Np Classifier Class Oleanane triterpenoids
Deep Smiles CC=CC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O)))))))))))C
Heavy Atom Count 40.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1190.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a., Q04206
Iupac Name (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.0
Gsk 4 400 Rule False
Molecular Formula C35H52O5
Scaffold Graph Node Bond Level O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1
Prediction Swissadme 0.0
Inchi Key VYPAPFHUHDWCBI-QQAPFUPGSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8
Logs -5.44
Rotatable Bond Count 4.0
Logd 4.798
Synonyms lantadene b, lantadene b=dimethylacryloyloxy-oleanolic acid, lantadenes b
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC(C)=CC(=O)OC, CC(C)=O, CC=C(C)C
Compound Name Lantadene B
Prediction Hob Swissadme 0.0
Exact Mass 552.381
Formal Charge 0.0
Monoisotopic Mass 552.381
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 552.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -8.062235200000003
Inchi InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
Smiles CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)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 Corchorus Tridens (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cordia Americana (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cordia Curassavica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Cordia Cylindrostachya (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Cordia Dichotoma (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cordia Elaeagnoides (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Cordia Globosa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cordia Grandis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cordia Leucocephala (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cordia Macleodii (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cordia Monoica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Cordia Multispicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Cordia Myxa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Cordia Sebestena (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Cordia Sinensis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Cordia Subcordata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Cordia Wlichii (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Dacryodes Normandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Lantana Aculeata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Lantana Indica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Lantana Montevidensis (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Mulguraea Tridens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Riccia Fluitans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Viburnum Lantana (Plant) Rel Props:Reference:
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