Cytisinicline
PubChem CID: 10235
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| Compound Synonyms | CYTISINE, 485-35-8, Baptitoxine, Sophorine, Cytisinicline, Baptitoxin, Laburnin, Cytiton, Tabex, Ulexine, (-)-Cytisine, Ulexin, Cytisin, Cytitone, Tsitizin, Tabax, Cystisine, Cytizin, 6039 Sopharma, (1r,5s)-1,2,3,4,5,6-Hexahydro-8h-1,5-Methanopyrido[1,2-A][1,5]diazocin-8-One, Citizin, citisiniclina, HSDB 3560, EINECS 207-616-0, Cytisine (-), NSC 407282, NSC-407282, UNII-53S5U404NU, (1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one, BRN 0083882, CHEBI:4055, Cytisinicline [USAN], 53S5U404NU, 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-, CHEMBL497939, 5-24-02-00535 (Beilstein Handbook Reference), (1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one, CYTISINE (MART.), CYTISINE [MART.], 1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-, citizine, cystisin, Baphitoxine, MFCD00136048, (1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one, (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-1,5-METHANO-8H-PYRIDO-(1,2-A)(1,5)DIAZOCIN-8-ONE, (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO(1,2-A)(1,5)DIAZOCIN-8-ONE (CYTISINE), SMR001233264, MLS003171607, cytisiniclinum, NSC407282, (1R,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido(1,2-a)(1,5)diazocin-8-one, (1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2a][1,5]diazocin-8-one, C5E, Prestwick_140, Cytisine ((+)-), Tocris-1390, CYTISINE [HSDB], CYTISINE [MI], Cytisinicline (Standard), 115051-74-6, Prestwick3_000624, Baptitoxine, (?)-Cytisine, CYTISINICLINE [INN], BSPBio_000588, Cytisine, >=99%, powder, MLS002153916, MLS002222174, SCHEMBL161398, CYTISINICLINE [WHO-DD], BPBio1_000648, GTPL5347, (1R,9R)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one, (1S,9R)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one, HY-N0175R, DTXSID00883395, 1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one (cytisine), Cytisine1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one, HMS2096N10, HMS2235L06, HMS3267D20, HMS3414N03, HMS3678L21, HMS3884L11, HY-N0175, TNP00030, BDBM50143282, HB2033, PDSP1_000461, s2287, WLN: T C666 A GVN LM&TTJ, 1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, AKOS000276818, AKOS015833102, CCG-208621, DB09028, FC09851, NCGC00016463-01, NCGC00016463-02, NCGC00016463-03, NCGC00016463-04, NCGC00017171-01, NCGC00025138-01, NCGC00025138-02, NCGC00179513-01, AC-34317, AS-19539, CAS-485-35-8, CS-0007888, NS00067015, SW219952-1, Cytisine, >=99.0% (HPLC), >=99%, EN300-224852, Q417343, BRD-K74186897-001-02-5, BRD-K74186897-001-04-1, BRD-K74186897-001-10-8, BRD-K74186897-001-11-6, BRD-K74186897-001-12-4, BRD-K74186897-001-13-2, F9994-5373, Z1203159860, 1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, 1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R)-, (1R,9S)-7,11-diazatricyclo[7.3.1.0,2,7]trideca-2,4-dien-6-one, (1R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one, 1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R-cis)-, (1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido-(1,2-a)(1,5)diazocin-8-one, (1R,5S)-1,2,3,4,5,6-hexahydro-1,5-m ethano-8H-pyrido[1,2-a][1,5]diazocin-8-one, (1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CCCC(C3)CC12 |
| Np Classifier Class | Pyridine alkaloids, Quinolizidine alkaloids |
| Deep Smiles | O=cccccn6C[C@@H]CNC[C@H]8C6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CNCC(C3)CN12 |
| Classyfire Subclass | Cytisine and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P43681, P36544, P32297, P02718, Q05941, P12390, P12392, Q07001, Q15822, P02714, Q03164, P02545, B2RXH2, P97697, P10636, P08684, P04062, P05177, O94782, O42275, P81908, A9XFY4, P02710, Q9Y6L6, Q9NPD5, n.a., P0DTD1 |
| Iupac Name | (1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT410, NPT483, NPT48, NPT51, NPT109, NPT208 |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14N2O |
| Scaffold Graph Node Bond Level | O=c1cccc2n1CC1CNCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANJTVLIZGCUXLD-DTWKUNHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | 0.561 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.769 |
| Synonyms | cystisine, cytisine, sophorine |
| Esol Class | Very soluble |
| Functional Groups | CNC, c=O, cn(c)C |
| Compound Name | Cytisinicline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.143017657142857 |
| Inchi | InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 |
| Smiles | C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Spinosus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bolusanthus Speciosus (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Chamomilla Recutita (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788172361266 - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Inulanthera Calva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Melilotus Messanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Dilatatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pleurostylia Opposita (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Reference:ISBN:9788185042114 - 16. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145 - 17. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042053 - 18. Outgoing r'ship
FOUND_INto/from Sophora Velutina (Plant) Rel Props:Reference:ISBN:9788185042138 - 19. Outgoing r'ship
FOUND_INto/from Stephania Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Trollius Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all