Isoboldine
PubChem CID: 133323
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| Compound Synonyms | Isoboldine, (+)-Isoboldine, d-Isoboldine, 3019-51-0, Isoteolin, (S)-Isoboldine, (S)-(+)-Isoboldine, UNII-M002E511AJ, Isoteoline, Izoteolin, M002E511AJ, NSC 113983, N-Methyllaurelliptine, AI3-27548, CHEBI:5986, 6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-, 6a.alpha.-Aporphine-1,9-diol, 2,10-dimethoxy-, TNP00331, (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol, 4H-Dibenzo(de,g)quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (S)-, NSC-113983, 2,10-Dimethoxy-6aalpha-aporphine-1,9-diol, 4H-Dibenzo[de,g]quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (S)-, 4H-DIBENZO(DE,G)QUINOLINE-1,9-DIOL, 5,6,6A,7-TETRAHYDRO-2,10-DIMETHOXY-6-METHYL-, (6AS)-, ST057702, ISOBOLDINE, (+)-, ISOBOLDINE , (+)-, CHEMBL462880, SCHEMBL12140647, LINHZVMHXABQLB-ZDUSSCGKSA-N, DTXSID301045612, HY-N9794, NSC785158, AKOS024282718, NSC-785158, 3-(carboxymethyl)-8,13,18-trimethyl-21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, NCGC00017381-01, NCGC00017381-02, NCGC00142559-01, DA-64522, CS-0203854, NS00094102, C09541, Q15426252, 2,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol #, 4H-Dibenzo(de,g)quinolinediol, 5,6,6a,7-tetrahydro-2,9(or 2,10)-dimethoxy-6-methyl-, (S)-, 95508-61-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14O)))))NC)CC6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q03164, Q99714, P46063, B2RXH2, P55210, P10636, P33261, P00352, P97697, P29466, O97447, P15428, P04637, P08684, P10635, P11712, Q13951, Q9UBT6, Q9NUW8, P27695 |
| Iupac Name | (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT149, NPT47, NPT48, NPT1226, NPT51, NPT213, NPT94, NPT277, NPT151, NPT539, NPT109, NPT110, NPT212 |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LINHZVMHXABQLB-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.274 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.666 |
| Synonyms | (+) isoboldine, (+)-isoboldine, (+)isoboldine, isoboldine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Isoboldine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.518956000000001 |
| Inchi | InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Andira Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Aralia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Balanites Roxburghii (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Balanophora Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Berberis Brandisiana (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Callistemon Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cephalaria Leucantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chenopodiastrum Murale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chenopodium Quinoa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Cissus Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
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FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145 - 17. Outgoing r'ship
FOUND_INto/from Cocculus Orbiculatus (Plant) Rel Props:Reference:ISBN:9788172362133 - 18. Outgoing r'ship
FOUND_INto/from Coleus Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Coprosma Foetidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Corydalis Cornuta (Plant) Rel Props:Reference:ISBN:9788185042084 - 21. Outgoing r'ship
FOUND_INto/from Corydalis Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 22. Outgoing r'ship
FOUND_INto/from Cryptocarya Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Davidsonia Pruriens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
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FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Eriocephalus Kingesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 32. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 33. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 34. Outgoing r'ship
FOUND_INto/from Geranium Collinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Gerbera Jamesonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Girgensohnia Oppositiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Harpullia Cupanioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Hypoestes Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Lespedeza Maximowiczi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Lilium Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Litsea Wightiana (Plant) Rel Props:Reference:ISBN:9770972795006 - 45. Outgoing r'ship
FOUND_INto/from Lobelia Syphilitica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
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FOUND_INto/from Lychnophora Pinaster (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Marrubium Parviflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Mentha Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Microglossa Pyrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Reference:ISBN:9788185042053 - 52. Outgoing r'ship
FOUND_INto/from Nectandra Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 53. Outgoing r'ship
FOUND_INto/from Ormosia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Panicum Crus-Galli (Plant) Rel Props:Source_db:cmaup_ingredients - 55. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788185042145 - 56. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042145 - 57. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 58. Outgoing r'ship
FOUND_INto/from Parthenium Confertum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Passiflora Suberosa (Plant) Rel Props:Source_db:npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Phymatopteris Hastata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Polanisia Trachysperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Polygonatum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Psathyrotes Ramosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Rhodiola Atuntsuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788185042084 - 69. Outgoing r'ship
FOUND_INto/from Scleropyrum Wallichianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Reference:ISBN:9788185042114 - 72. Outgoing r'ship
FOUND_INto/from Trifolium Diffusum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Veronica Stricta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
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FOUND_INto/from Zanthoxylum Ocumarense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788172360818