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Euphorbiasteroid

PubChem CID: 15940183

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Compound Synonyms Euphorbiasteroid, 28649-59-4, Euphobiasteroid, [(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate, benzeneacetic acid, (1aR,2'R,2E,4aR,6S,7S,7aR,8S,11aS)-4a,8-bis(acetyloxy)-1,1a,4,4a,5,6,7,7a,8,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-4-oxospiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2'-oxiran]-7-yl ester, SR-05000002188, Euhorbiasteroid, ((1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro(oxirane-2,10'-tricyclo(10.3.0.05,7)pentadec-3-ene)-13'-yl) 2-phenylacetate, MFCD06410946, UPCMLD-DP059, CHEMBL1437184, UPCMLD-DP059:001, UPCMLD-DP059:002, HY-N2032, MSK169188, s3832, AKOS030528256, CCG-208573, FE74235, NCGC00161626-01, NCGC00161626-04, AC-34600, CS-0018523, SR-05000002188-2, SR-05000002188-3, Euphorbia factor L1Euphorbia factor L1, benzeneacetic acid, (1aR,2'R,2E,4aR,6S,7S,7aR,8S,11aS)-4a,8-bis(acetyloxy)-1,1a,4,4a,5,6,7,7a,8,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-4-oxospiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2'-oxiran]-7-yl ester
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 109.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CC1CCCCC1)CC1CCC2C(C)CCC3CC3CCC3(CC3)CC12
Np Classifier Class Lathyrane diterpenoids
Deep Smiles O=CO[C@H][C@@H]C)C[C@][C@H]5[C@H]OC=O)C)))[C@@]CC[C@H][C@@H]/C=C/C%11=O))C)))C3C)C))))))CO3)))))OC=O)C))))))))Ccccccc6
Heavy Atom Count 40.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(CC1CCCCC1)OC1CCC2C(O)CCC3CC3CCC3(CO3)CC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P25779, P10636, P51450, Q9UBT6, O42275, P81908
Iupac Name [(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT51
Xlogp 4.7
Gsk 4 400 Rule False
Molecular Formula C32H40O8
Scaffold Graph Node Bond Level O=C(Cc1ccccc1)OC1CCC2C(=O)C=CC3CC3CCC3(CO3)CC12
Prediction Swissadme 0.0
Inchi Key SDGDWRYYHQOQOJ-XXMLZKCSSA-N
Silicos It Class Poorly soluble
Fcsp3 0.625
Logs -4.713
Rotatable Bond Count 8.0
Logd 3.784
Synonyms euphorbiasteroid
Esol Class Moderately soluble
Functional Groups C/C(=CC)C(C)=O, CC(=O)OC, C[C@]1(C)CO1
Compound Name Euphorbiasteroid
Prediction Hob Swissadme 0.0
Exact Mass 552.272
Formal Charge 0.0
Monoisotopic Mass 552.272
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 552.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -5.797916800000002
Inchi InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1
Smiles C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Bruguiera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Ecbolium Linneanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Jacobaea Arnautorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Kalanchoe Marmorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Plantago Uniflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Pseudophegopteris Subaurita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Symphytum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Thymus Magnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Thymus Transcaucasicus (Plant) Rel Props:Source_db:npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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