Sanguinarium
PubChem CID: 5154
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| Compound Synonyms | SANGUINARINE, 2447-54-3, Pseudochelerythrine, Sanguinarin, sangvinarin, SANGUINARIUM, Veadent, Sangrovit, [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-, Dimethylenedioxy benzphenanthridine, UNII-AV9VK043SS, EINECS 219-503-3, AV9VK043SS, Pseudochelerythrine, Sanguinarin, BRN 3915507, DTXSID0045204, CHEBI:17183, Benzophenanthridine alkaloid, DTXCID8025204, (1,3)-Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl-, 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene, NCGC00015959-03, Sanguiritrin, CAS-2447-54-3, 13-Methyl[1,3]benzodioxolo[5,6-C][1,3]dioxolo[4,5-I]phenanthridin-13-Ium, (1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDINIUM, 13-METHYL-, 13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium, pseudo-chelerythrine, UI5, y-Chelerythrine, SR-01000075650, 13-methyl(1,3)benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-2H,10H-(1,3)dioxolo(4,5-i)(1,3)dioxolo(4',5':4,5)benzo(1,2-c)phenanthridinium, 13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium, sanguinarium-chloride, Spectrum_000259, Prestwick0_000987, Prestwick1_000987, Prestwick2_000987, Prestwick3_000987, Spectrum2_000724, Spectrum3_001148, Spectrum4_001838, Spectrum5_000635, Lopac-S-5890, SANGUINARINE [MI], cid_5154, Lopac0_001108, BSPBio_001053, BSPBio_002675, KBioGR_002542, KBioSS_000739, MLS002154085, DivK1c_000495, SANGUINARINE [WHO-DD], SCHEMBL123241, SPBio_000648, SPBio_002954, BPBio1_001159, CHEMBL417799, SCHEMBL17131945, BDBM25525, GTPL11563, KBio1_000495, KBio2_000739, KBio2_003307, KBio2_005875, KBio3_002175, NINDS_000495, HMS1571E15, HMS2098E15, BCP13614, EX-A5014, HY-N0052, Tox21_110268, NSC765394, s9032, AKOS025311557, Tox21_110268_1, CCG-205184, compound 1 [PMID: 28621943], CS-3818, FS40153, NSC-765394, SDCCGMLS-0066612.P001, IDI1_000495, NCGC00015959-01, NCGC00015959-02, NCGC00015959-04, NCGC00015959-05, NCGC00015959-09, NCGC00015959-16, NCGC00015959-22, NCGC00160289-01, NCGC00160289-02, AC-34836, SMR001233394, SBI-0051077.P003, DB-046461, AB00053789, NS00018310, C06162, E80766, AB00053789_04, Q347392, SR-01000075650-7, BRD-K66898851-001-03-7, BRD-K66898851-003-02-5, BRD-K66898851-003-03-3, 5-Methyl-2,3:7,8-bis(methylenedioxy)benzo[c]phenanthridinium(1+), 13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium nitrate, 13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium(1+), 9CI, 219-503-3, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21),23-nonaen-24-ium, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium, 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | C[n+]cccOCOc5ccc9cc%13cccOCOc5cc9cc%13 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 |
| Classyfire Subclass | Quaternary benzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25409, Q92934, P02545, P19838, Q27686, O14924, B2RXH2, Q99714, P42858, P42226, P51151, Q16637, P16473, P10636, P08659, P33261, P51450, Q16665, P00352, Q9F4F7, P14618, P97697, P16050, P18054, P28482, Q03164, O97447, P15917, O75604, O15118, P42345, P15428, P08482, P40225, P04637, P08684, P10635, P11712, Q96QE3, Q16236, Q92830, Q99816, P13267, Q96KQ7, O15648, P83916, O15296, Q13951, P05177, P11473, Q99700, P39748, Q9UNA4, P49798, P84022, O94782, O89049, P25094, P11021, O94925, Q9HC16, P21728, O94956, Q9NPD5, Q9Y6L6, O42275, P81908, Q9NUW8, P37840, n.a., P15289, P02675, Q04206, Q9UGC6, P22303, P06276, P10275, Q03181, P04792, P05412 |
| Iupac Name | 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene |
| Prediction Hob | 1.0 |
| Class | Benzophenanthridine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT2968, NPT483, NPT163, NPT2969, NPT48, NPT149, NPT1197, NPT1620, NPT537, NPT93, NPT210, NPT51, NPT213, NPT211, NPT94, NPT52, NPT792, NPT1119, NPT282, NPT45, NPT538, NPT940, NPT151, NPT96, NPT539, NPT109, NPT110, NPT212, NPT208, NPT2970, NPT204, NPT439 |
| Xlogp | 4.4 |
| Superclass | Alkaloids and derivatives |
| Subclass | Quaternary benzophenanthridine alkaloids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H14NO4+ |
| Scaffold Graph Node Bond Level | c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INVGWHRKADIJHF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -8.561 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.513 |
| Synonyms | 13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium(1+), 9ci, 5-Methyl-2,3:7,8-bis(methylenedioxy)benzo[c]phenanthridinium(1+), Benzophenanthridine alkaloid, Dimethylenedioxy benzphenanthridine, Pseudochelerythrine, Sanguinarin, Sanguinarine chloride, Sanguinarium, Sanguiritrin, Sangvinarin, Veadent, Viadent, Y-chelerythrine, Pseudo-chelerythrine, Sanguinarine sulfate (2:1), Sanguinarine sulfate (1:1), Sanguinarine hydroxide, Sanguinarine nitrate, sanguinarine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c[n+](c)C |
| Compound Name | Sanguinarium |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.092 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 332.092 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.3 |
| 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 | -5.236777 |
| Inchi | InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 |
| Smiles | C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quaternary benzophenanthridine alkaloids |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20349332 - 4. Outgoing r'ship
FOUND_INto/from Argemone Ochroleuca (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Argemone Subfusiformis (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Artabotrys Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9780387706375 - 8. Outgoing r'ship
FOUND_INto/from Chaetomorpha Moniligera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Corydalis Ophiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Corydalis Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 14. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Corydalis Vaginans (Plant) Rel Props:Reference:ISBN:9788185042114 - 16. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11744296 - 17. Outgoing r'ship
FOUND_INto/from Dicranostigma Lactucoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 18. Outgoing r'ship
FOUND_INto/from Diospyros Ebenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 20. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788172360481 - 21. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:ISBN:9788172360481 - 22. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042114 - 23. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130 - 24. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788185042053 - 26. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042138 - 27. Outgoing r'ship
FOUND_INto/from Hypecoum Pendulum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042053 - 28. Outgoing r'ship
FOUND_INto/from Hypecoum Procumbens (Plant) Rel Props:Reference:ISBN:9788185042053 - 29. Outgoing r'ship
FOUND_INto/from Lamprocapnos Spectabilis (Plant) Rel Props:Reference:ISBN:9788185042114 - 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 Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Papaver Hybridum (Plant) Rel Props:Reference:ISBN:9780387706375 - 35. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042053 - 36. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Psacalium Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Stachys Plumosa (Plant) Rel Props:Source_db:npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Teclea Sudanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Zanthoxylum Limonella (Plant) Rel Props:Reference:ISBN:9788172363093 - 48. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788185042145