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Epoxyazadiradione

PubChem CID: 49863985

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Compound Synonyms Epoxyazadiradione, nimbinin, 18385-59-6, CHEBI:67285, (5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl acetate, [(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate, NSC 640467, ((1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadec-12-en-18-yl) acetate, 17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo-3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20-oxacyclopropa(14,15)cyclopenta(a)phenathren-7-yl acetate, 17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo-3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20-oxacyclopropa[14,15]cyclopenta[a]phenathren-7-yl acetate, Nimbinin, 14,15-Epoxy-14H-cyclopenta[a]phenanthrene, 24-norchola-1,20,22-triene-3,16-dione deriv., Azadiradione 14ss,15ss-Epoxide, CHEMBL1214684, BDBM92409, (5alpha,7alpha,13alpha,14beta,15beta,17alpha)-7-(Acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-24-norchola-1,20,22-triene-3,16-dione, 24-Norchola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,14beta,15beta,17alpha)-, C28H34O6, TAA38559, HY-N10096, AT40287, MS-28602, CS-0255555, Q15964922, (1S,2AS,3AR,3BS,4R,5AR,9AR,9BR,11AS)-1-(FURAN-3-YL)-3B,6,6,9A,11A-PENTAMETHYL-2,7-DIOXO-1,2,2A,3B,4,5,5A,6,7,9A,9B,10,11,11A-TETRADECAHYDRONAPHTHO[1',2':6,7]INDENO[1,7A-B]OXIREN-4-YL ACETATE, 17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo- 3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20- oxacyclopropa[14,15]cyclopenta[a]phenathren-7-yl acetate, 58525-91-0
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 86.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C(C4CCCC4)C(C)C4CC432)C1
Np Classifier Class Limonoids
Deep Smiles CC=O)O[C@@H]C[C@H]CC)C)C=O)C=C[C@@]6[C@@H][C@]%10C)[C@@]O[C@@H]3C=O)[C@H][C@@]6CC%10))C))cccoc5))))))))))))C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C(C4CCOC4)C(O)C4OC324)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a., P14174, Q8I5C5
Iupac Name [(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT1250
Xlogp 4.2
Gsk 4 400 Rule False
Molecular Formula C28H34O6
Scaffold Graph Node Bond Level O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)C(=O)C4OC423)C1
Prediction Swissadme 1.0
Inchi Key NEYCGDYQBQONFC-GGPFZBFUSA-N
Silicos It Class Poorly soluble
Fcsp3 0.6785714285714286
Logs -3.743
Rotatable Bond Count 3.0
Logd 2.051
Synonyms epoxyazadiradione, nimbinin
Esol Class Moderately soluble
Functional Groups CC(=O)C=CC, CC(=O)OC, C[C@]12CCC(=O)[C@H]1O2, coc
Compound Name Epoxyazadiradione
Prediction Hob Swissadme 0.0
Exact Mass 466.236
Formal Charge 0.0
Monoisotopic Mass 466.236
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 466.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.3147823294117655
Inchi InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Centaurea Sinaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cleome Pungens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Daphniphyllum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Marcetella Moquiniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788171360536
  • 9. Outgoing r'ship FOUND_IN to/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Melochia Corchorifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Phalaenopsis Schilleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Stachys Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Walsura Piscidia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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