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(1R,2S,5S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

PubChem CID: 44575286

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Compound Synonyms PHYSALIN D, CHEMBL502427, DTXSID201037438, 54980-22-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)C(C)CC25)C3C4C
Np Classifier Class Ergostane steroids
Deep Smiles O=CO[C@@H]C[C@][C@@H]6CO[C@]C=O)[C@H]7[C@@][C@]%11C)OC=O)[C@@]5O)CC[C@H][C@H]%12C[C@@H]O)[C@@][C@@]6C)C=O)C=CC6)))))O))))))))))))O5))))))))C
Heavy Atom Count 39.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12
Classyfire Subclass Physalins and derivatives
Isotope Atom Count 0.0
Molecular Complexity 1330.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Uniprot Id n.a.
Iupac Name (1R,2S,5S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.8
Gsk 4 400 Rule False
Molecular Formula C28H32O11
Scaffold Graph Node Bond Level O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7CCC61)C(=O)OC25)C3C4=O
Prediction Swissadme 0.0
Inchi Key DUGJJSWZRHBJJK-IGRMCQLTSA-N
Silicos It Class Soluble
Fcsp3 0.7857142857142857
Logs -4.231
Rotatable Bond Count 0.0
Logd -0.055
Synonyms physalin d
Esol Class Soluble
Functional Groups CC=CC(C)=O, CO, COC(C)=O, CO[C@]1(C)OCCC1=O
Compound Name (1R,2S,5S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Prediction Hob Swissadme 0.0
Exact Mass 544.194
Formal Charge 0.0
Monoisotopic Mass 544.194
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 544.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.680728600000002
Inchi InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27-,28-/m0/s1
Smiles C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Ardisia Solanacea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Capparis Angulata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Crotalaria Angulata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Dunalia Solanacea (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Leea Angulata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Paramignya Angulata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Physalis Edulis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:ISBN:9788172362461
  • 11. Outgoing r'ship FOUND_IN to/from Physalis Ixocarpa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Physalis Longifolia (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Physalis Micrantha (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Physalis Minima (Plant) Rel Props:Reference:ISBN:9788185042114
  • 15. Outgoing r'ship FOUND_IN to/from Physalis Peruviana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Physalis Philadelphica (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Physalis Pubescens (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Physalis Solanaceus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Physalis Sordida (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vallaris Solanacea (Plant) Rel Props:Reference:
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