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Dehydropodophyllotoxin

PubChem CID: 5316463

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Compound Synonyms Tetradehydropodophyllotoxin, Dehydropodophyllotoxin, 42123-27-3, 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-one, CHEMBL487214, HY-N2502, AKOS040760786, FD74071, AC-34640, DA-68065, MS-27065, CS-0022773, G14185, 16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0(3),?.0(1)(1),(1)?]hexadeca-1,3(7),8,10,15-pentaen-12-one, 9-Hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 92.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12
Np Classifier Class Arylnaphthalene and aryltetralin lignans
Deep Smiles COcccccc6OC)))OC))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O
Heavy Atom Count 30.0
Classyfire Class Arylnaphthalene lignans
Scaffold Graph Node Level OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21
Isotope Atom Count 0.0
Molecular Complexity 629.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 3.6
Gsk 4 400 Rule False
Molecular Formula C22H18O8
Scaffold Graph Node Bond Level O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4
Prediction Swissadme 0.0
Inchi Key HSSDVCMYTACNSM-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2272727272727272
Logs -4.802
Rotatable Bond Count 4.0
Logd 2.833
Synonyms dehydropodophyllotoxin
Esol Class Moderately soluble
Functional Groups c1cOCO1, cC(=O)OC, cO, cOC
Compound Name Dehydropodophyllotoxin
Prediction Hob Swissadme 0.0
Exact Mass 410.1
Formal Charge 0.0
Monoisotopic Mass 410.1
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 410.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.776710266666667
Inchi InChI=1S/C22H18O8/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/h4-7,23H,8-9H2,1-3H3
Smiles COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Nring 5.0
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 Croton Nitens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Diphylleia Grayi (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 Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042145
  • 10. Outgoing r'ship FOUND_IN to/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042145
  • 11. Outgoing r'ship FOUND_IN to/from Hyptis Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Olea Europaea (Plant) Rel Props:Reference:ISBN:9788185042138
  • 13. Outgoing r'ship FOUND_IN to/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Podophyllum Emodii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Podophyllum Versipelle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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