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Podophyllotoxone

PubChem CID: 443014

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Compound Synonyms Podophyllotoxone, 477-49-6, CHEBI:8281, C10875, (5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione, (5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxole-5,8-dione, AC1L9DV5, (5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-(2)benzofuro(5,6-f)(1,3)benzodioxole-5,8-dione, (5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofuro(5,6-f)(1,3)benzodioxole-5,8-dione, MFCD02183443, SureCN986475, SCHEMBL986475, CHEMBL2229978, DTXSID60963905, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxole-5,8-dione, 5a,6,8a,9-tetrahydro-9-(3,4,5-trimethoxyphenyl)-, (5aR-(5aalpha,8abeta,9alpha))-, HY-N2415, AKOS025144402, AC-34246, MS-27119, XP161642, CS-0022616, NS00094527, G13112, Q27108038, (5aR,8aR,9R)-5a,6,8a,9-Tetrahydro-9-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-5,8-dione, Podophyllotoxinone, (5AR,8AR,9R)-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURANO[5,6-F][1,3]BENZODIOXOLE-5,8-DIONE, 9-(3,4,5-Trimethoxyphenyl)-5a,6,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5,8-dione, Podophyllotoxone, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-5,8-dione, 5a,6,8a,9-tetrahydro-9-(3,4,5-trimethoxyphenyl)-, (5aR,8aR,9R)-, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-5,8-dione, 5a,6,8a,9-tetrahydro-9-(3,4,5-trimethoxyphenyl)-, [5aR-(5aa,8ass,9a)]-, Podophyllotox
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 89.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2C(C)C3CC4CCCC4CC3C(C3CCCCC3)C12
Np Classifier Class Arylnaphthalene and aryltetralin lignans
Deep Smiles COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5C=O)cc9ccOCOc5c9
Heavy Atom Count 30.0
Classyfire Class Lignan lactones
Scaffold Graph Node Level OC1OCC2C(O)C3CC4OCOC4CC3C(C3CCCCC3)C12
Isotope Atom Count 0.0
Molecular Complexity 668.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.5
Gsk 4 400 Rule False
Molecular Formula C22H20O8
Scaffold Graph Node Bond Level O=C1c2cc3c(cc2C(c2ccccc2)C2C(=O)OCC12)OCO3
Prediction Swissadme 1.0
Inchi Key ISCQYPPCSYRZOT-BKTGTZMESA-N
Silicos It Class Moderately soluble
Fcsp3 0.3636363636363636
Rotatable Bond Count 4.0
Synonyms podophyllotoxone
Esol Class Moderately soluble
Functional Groups COC(C)=O, c1cOCO1, cC(C)=O, cOC
Compound Name Podophyllotoxone
Prediction Hob Swissadme 1.0
Exact Mass 412.116
Formal Charge 0.0
Monoisotopic Mass 412.116
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 412.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.0101428000000015
Inchi InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1
Smiles COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans

  • 1. Outgoing r'ship FOUND_IN to/from Chrysosplenium Tetrandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Croton Nitens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Dysosma Aurantiocaulis (Plant) Rel Props:Reference:ISBN:9788185042138
  • 6. Outgoing r'ship FOUND_IN to/from Galega Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Peltophorum Dasyrhachis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Mexicanus (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Tacca Plantaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Tecoma Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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