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(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

PubChem CID: 44575793

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Compound Synonyms CHEMBL486466, AKOS040747147
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 59.1
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C(C4CCC(C5CC5)C4)CCC23)C1
Np Classifier Class Apotirucallane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids
Deep Smiles O[C@@H]O[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))))[C@@H]OC3C)C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C(C4COC(C5CO5)C4)CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 934.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.7
Gsk 4 400 Rule False
Molecular Formula C30H46O4
Scaffold Graph Node Bond Level O=C1CCC2C(CC=C3C2CCC2C3CCC2C2COC(C3CO3)C2)C1
Prediction Swissadme 0.0
Inchi Key ZWXPNDUTGNVQEU-STEPOWRLSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9
Rotatable Bond Count 2.0
Synonyms melianone
Esol Class Poorly soluble
Functional Groups CC(C)=O, CC1(C)O[C@H]1C, CC=C(C)C, C[C@H](O)OC
Compound Name (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Prediction Hob Swissadme 0.0
Exact Mass 470.34
Formal Charge 0.0
Monoisotopic Mass 470.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 470.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.211002800000003
Inchi InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,24-,25+,28+,29-,30+/m0/s1
Smiles C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@H]6C(O6)(C)C)C
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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818
  • 2. Outgoing r'ship FOUND_IN to/from Chukrasia Tabularis (Plant) Rel Props:Reference:ISBN:9788185042084
  • 3. Outgoing r'ship FOUND_IN to/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042084
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