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Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)-

PubChem CID: 609998

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Compound Synonyms Fumaricin, Compound NP-014207, ACon1_001324, QDNMFIYGVRUVCE-UHFFFAOYSA-N, AKOS040738892, BRD-A87196087-001-01-3, Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)-
Topological Polar Surface Area 60.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 561.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Prediction Hob 1.0
Xlogp 2.3
Molecular Formula C21H23NO5
Prediction Swissadme 1.0
Inchi Key QDNMFIYGVRUVCE-UHFFFAOYSA-N
Fcsp3 0.4285714285714285
Logs -3.485
Rotatable Bond Count 2.0
Logd 2.648
Compound Name Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)-
Prediction Hob Swissadme 1.0
Exact Mass 369.158
Formal Charge 0.0
Monoisotopic Mass 369.158
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 369.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.763674288888889
Inchi InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3
Smiles CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Buglossoides Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients
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