Allocryptopine
PubChem CID: 98570
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| Compound Synonyms | Allocryptopine, 485-91-6, 24240-04-8, Thalictrimine, alpha-Allocryptopine, Allocrytopine, alpha-Fagarine, beta-Homochelidonine, Fagarine I, beta-Allocryptopine, .alpha.-Fagarine, gamma-Homochelidonine, .beta.-Homochelidonine, CHEBI:17390, UNII-EK27J8ROYB, EK27J8ROYB, .alpha.-Allocryptopine, 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one, EINECS 207-626-5, allo-cryptopine, NSC 404531, NSC-404531, 3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one, 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one, DTXSID60871677, NSC645286, 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methylbenzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, NSC 148824, Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-, Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN), Allocryptopin, Taliktrimin, a-Fagarine, Thalictrimine, a-allo-Cryptopine, ss-Homochelidonine, 3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo(c)(1,3)benzodioxolo(5,6-g)azecin-14(6H)-one, Benzo[e][1,5-k][3]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- (VAN8C, .beta.-Allocryptopine, .gamma.-Homochelidonine, ?-ALLOCRYPTOPINE, Allocryptopine (Standard), ALLOCRYPTOPINE [MI], Taliktrimin (thalictrimine), Oprea1_535693, Oprea1_700961, MLS000765018, SCHEMBL673252, CHEMBL520043, MEGxp0_001784, ACon1_000293, HY-N1933R, DTXCID40203972, HMS2735D09, Allocryptopine, Alpha-Allocryptopine, BCP24946, HY-N1933, BBL027872, BDBM50130203, NSC148824, NSC404531, STL372863, AKOS000730626, CCG-104087, FA65755, NSC-148824, NSC-645286, [1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-, 48216-02-0, AC-31294, SMR000283023, VS-08608, DB-051564, CS-0018245, NS00042269, C02134, BRD-K86670801-001-01-1, BRD-K86670801-001-09-4, Q15410229, 207-626-5, 3,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one #, 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl-[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl-[1,3]benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, Allocryptopine, 7,8-DIMETHOXY-11-METHYL-17,19-DIOXA-11-AZATETRACYCLO[12.7.0.0?,?.0(1)?,(2)?]HENICOSA-1(14),4(9),5,7,15,20-HEXAEN-2-ONE, Benzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-(VAN) (8CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2CCCCC2CC3CCCC3CC12 |
| Np Classifier Class | Isoquinoline alkaloids, Protopine alkaloids |
| Deep Smiles | COccOC))cccc6CNC)CCccC=O)C%10))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protopine alkaloids |
| Description | Alpha-allocryptopine, also known as alpha-fagarine or beta-homochelidonine, is a member of the class of compounds known as protopine alkaloids. Protopine alkaloids are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts. Alpha-allocryptopine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-allocryptopine can be found in barley, which makes alpha-allocryptopine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC2CCCCC2CNCCC2CC3OCOC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, Q9UNA4, Q13148, P27695, P10635 |
| Iupac Name | 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one |
| Prediction Hob | 1.0 |
| Class | Protopine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT1038, NPT110 |
| Xlogp | 2.9 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO5 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2CNCCc2cc3c(cc21)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYBRYAPKQCZIAE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.098 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.832 |
| Synonyms | &alpha, -allocryptopine, &alpha, -fagarine, &beta, -homochelidonine, Allocryptopine, Allocrytopine, alpha-Allocryptopine, alpha-Fagarine, Beta-allocryptopine, beta-Homochelidonine, Fagarine I, Gamma-homochelidonine, Taliktrimin (thalictrimine), Thalictrimine, 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one, a-Fagarine, Α-fagarine, b-Homochelidonine, Β-homochelidonine, a-Allocryptopine, Α-allocryptopine, Allo-cryptopine, allocryptopine, alpha-allocryptopine, thalictrimine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Allocryptopine |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.16687428888889 |
| Inchi | InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Protopine alkaloids |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Argemone Ochroleuca (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Argemone Subfusiformis (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Artabotrys Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chaetomorpha Moniligera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Corydalis Ambigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Corydalis Ophiocarpa (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Corydalis Remota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Cyperus Nipponicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Dalbergia Spruceana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Dendrobium Amplum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Diospyros Ebenum (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Erythrophleum Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788185042053 - 22. Outgoing r'ship
FOUND_INto/from Euodia Fraxinifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 23. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 25. Outgoing r'ship
FOUND_INto/from Horsfieldia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042114 - 27. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042138 - 29. Outgoing r'ship
FOUND_INto/from Hypecoum Pendulum (Plant) Rel Props:Reference:ISBN:9788172362300 - 30. Outgoing r'ship
FOUND_INto/from Lappula Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Meconopsis Aculeata (Plant) Rel Props:Reference:ISBN:9780387706375 - 35. Outgoing r'ship
FOUND_INto/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Nuxia Sphaerocephala (Plant) Rel Props:Source_db:npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Papaver Argemone (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 39. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042084 - 40. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788171360536 - 41. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Prunus Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Psacalium Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Stachys Plumosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Teclea Sudanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Thalictrum Atriplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Thalictrum Glandulosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Thalictrum Petaloideum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all