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Pterocarpin

PubChem CID: 1715306

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Compound Synonyms Pterocarpine, Pterocarpin, (-)-Pterocarpin, Pterocarpin [MI], 3-Methoxy maackiain, (-)-cis-Pterocarpin, Pterocarpin, (-)-, 524-97-0, UNII-NZ7T2XO0S1, NZ7T2XO0S1, Pterocarpin methylether, (6aR,12aR)-6a,12a-Dihydro-3-methoxy-6H-(1,3)dioxolo(5,6)benzofuro(3,2-C)(1)benzopyran, 6H-(1,3)Dioxolo(5,6)benzofuro(3,2-C)(1)benzopyran, 6a,12a-dihydro-3-methoxy-, (6aR,12aR)-, (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene, Maackiain, methyl ether, CHEMBL242128, SCHEMBL1248055, YLZYAUCOYZKLMA-SJCJKPOMSA-, YLZYAUCOYZKLMA-SJCJKPOMSA-N, AKOS040740380, NCGC00160175-01, AC-776/21258025, AN-566/21182004, Q63396296, 3-Methoxy-6a,12a-dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromene #, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran, 6a,12a-dihydro-3-methoxy-, (6aR-cis)-, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran, 6a.alpha.,12a.alpha.-dihydro-3-methoxy-, InChI=1/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1
Np Classifier Class Pterocarpan
Deep Smiles COcccccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5
Heavy Atom Count 22.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21
Classyfire Subclass Furanoisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 429.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P13866, P31639, Q9NUW8, P10636, P28482, Q13951
Iupac Name (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT50, NPT51, NPT282
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C17H14O5
Scaffold Graph Node Bond Level c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4
Prediction Swissadme 1.0
Inchi Key YLZYAUCOYZKLMA-SJCJKPOMSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2941176470588235
Logs -6.156
Rotatable Bond Count 1.0
Logd 3.184
Synonyms pterocarpin, pterocarpine
Esol Class Soluble
Functional Groups c1cOCO1, cOC
Compound Name Pterocarpin
Prediction Hob Swissadme 1.0
Exact Mass 298.084
Formal Charge 0.0
Monoisotopic Mass 298.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 298.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.8792591636363642
Inchi InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1
Smiles COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC5=C(C=C4O3)OCO5
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Atraphaxis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Calicotome Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Ipomoea Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Polygonum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Ptelea Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Pterocarpus Dalbergioides (Plant) Rel Props:Reference:ISBN:9780387706375
  • 40. Outgoing r'ship FOUND_IN to/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172363093
  • 46. Outgoing r'ship FOUND_IN to/from Syzygium Polycephaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Tephrosia Maxima (Plant) Rel Props:Reference:ISBN:9788172363093
  • 48. Outgoing r'ship FOUND_IN to/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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