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Homoaromoline

PubChem CID: 99620

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Compound Synonyms Homoaromoline, (+)-Homoaromoline, 17132-74-0, CHEMBL509855, NSC-251213, Homothalicrine, (1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol, (+)-Thalrugosamine, 6,6',12'-Trimethoxy-2,2'-dimethyloxyacanthan-7-ol, NSC 251213, Limacusine (R,S), Oxyacanthan-7-ol, 6,6',12'-trimethoxy-2,2'-dimethyl-, SCHEMBL2991819, DTXSID90169059, BDBM50241641, NSC251213, AE-508/21134060, Oxyacanthan-7-ol,6',12'-trimethoxy-2,2'-dimethyl-, (4aR,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-9,21,26-trimethoxy-4,17-dimethyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido[2 inverted exclamation marka,3 inverted exclamation marka:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43
Np Classifier Class Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles COcccCCN[C@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6O))OC))))))))))))C
Heavy Atom Count 45.0
Scaffold Graph Node Level C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31
Isotope Atom Count 0.0
Molecular Complexity 963.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a., P23977
Iupac Name (1R,14S)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 6.3
Gsk 4 400 Rule False
Molecular Formula C37H40N2O6
Scaffold Graph Node Bond Level c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3
Prediction Swissadme 0.0
Inchi Key YJRWQNIRFXVBRB-WDYNHAJCSA-N
Silicos It Class Insoluble
Fcsp3 0.3513513513513513
Logs -5.486
Rotatable Bond Count 3.0
Logd 3.983
Synonyms thalrugosamine
Esol Class Poorly soluble
Functional Groups CN(C)C, cO, cOC, cOc
Compound Name Homoaromoline
Prediction Hob Swissadme 0.0
Exact Mass 608.289
Formal Charge 0.0
Monoisotopic Mass 608.289
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 608.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.805023666666668
Inchi InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
Nring 8.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Venenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Citrus Yuko (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Machilus Glaucescens (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Stephania Cepharantha (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Stephania Epigaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Stevia Rebaudiana (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Thalictrum Foetidum (Plant) Rel Props:Reference:ISBN:9788185042145
  • 14. Outgoing r'ship FOUND_IN to/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Trigonella Corniculata (Plant) Rel Props:Source_db:npass_chem_all
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