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Insularine

PubChem CID: 10348927

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Compound Synonyms Insularine, Insularine [MI], O-Methylinsulanoline, UNII-60I96OKL0W, 60I96OKL0W, 549-07-5, 6,9-(Epoxymethano)-8,11:20,23-dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-, (12aR,24aR)-, (1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo(19.10.3.23,6.18,12.118,22.025,33.028,32.016,36)octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene, (1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene, Q27263227
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 61.9
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CCCC3CC4CCC5CC6C(CCC5C4)CCC4CCCC(CC5CCC(CC5)CC(C1)C23)C46
Np Classifier Class Isoquinoline alkaloids
Deep Smiles COccOC))cccc6Occcccc6))C[C@H]NC)CCcc6cOccccC[C@H]%22NCC%26))C))))cc6COc%11cc%15)OC
Heavy Atom Count 46.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CC2CCNC3CC4CCC5OC6C(CCC7CCNC(CC8CCC(CC8)OC(C1)C23)C76)OCC5C4
Classyfire Subclass Ethers
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 6.2
Gsk 4 400 Rule False
Molecular Formula C38H40N2O6
Scaffold Graph Node Bond Level c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4ccc5c(c41)Oc1ccc(cc1CO5)CC3NCC2
Prediction Swissadme 0.0
Inchi Key DPLLCJFNXPKFPB-FQLXRVMXSA-N
Silicos It Class Insoluble
Fcsp3 0.3684210526315789
Logs -6.33
Rotatable Bond Count 3.0
Logd 3.852
Synonyms insularine
Esol Class Poorly soluble
Functional Groups CN(C)C, cOC, cOc
Compound Name Insularine
Prediction Hob Swissadme 0.0
Exact Mass 620.289
Formal Charge 0.0
Monoisotopic Mass 620.289
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 620.7
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 -7.80791215652174
Inchi InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1
Smiles CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C7[C@@H](CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC
Nring 11.0
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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172363130
  • 5. Outgoing r'ship FOUND_IN to/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Parthenocissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Sonchus Arvensis (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Vaccinium Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Viscum Articulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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