Brucine
PubChem CID: 442021
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| Compound Synonyms | BRUCINE, 357-57-3, 10,11-Dimethoxystrychnine, Brucinum, 2,3-Dimethoxystrychnine, (-)-Brucine, Brucine, Anhydrous, l-Brucine, 2,3-Dimethoxystrychnidin-10-one, Strychnidin-10-one, 2,3-dimethoxy-, 10,11-Dimethystrychnine, Brucina, Brucin, 6NG17YCK6H, 63428-84-2, Brucine alkaloid, CHEBI:3193, DTXSID2024662, NSC-757797, 145428-94-0, Bruzin, 2,3-Dimethoxy-strychnine, RCRA waste number P018, Strychnine, 2,3-dimethoxy-, DTXCID204662, Brucin [German], Brucina [Italian], CAS-357-57-3, SMR000112281, C23H26N2O4, 5892-11-5, UNII-6NG17YCK6H, 10,11-dimethoxy strychnine, CCRIS 4754, HSDB 307, anhydrous brucine, Bisdesmethylbrucin, UN 1570, NCGC00094861-01, EINECS 206-614-7, UN1570, BRUCINE [VANDF], BRUCINUM [HPUS], BRUCINE [HSDB], BRUCINE [MI], RCRA waste no. P018, Brucine, anhydrous, 98%, BRUCINE [NFLIS-DRUG], GTPL342, MLS000515808, MLS001424166, SCHEMBL113229, CHEMBL501756, MEGxp0_001865, ACon1_001990, Brucine [UN1570] [Poison], HMS2052O03, HMS2268L16, MSK23017, Tox21_111349, Tox21_302174, BDBM50401037, MFCD00005942, NSC833996, AKOS015955678, AKOS024282466, CCG-101078, FB19344, NC00328, NSC 757797, NSC-833996, NCGC00255253-01, NCGC00263445-02, NCGC00384497-01, B0670, B0946, Polyamide curing agent pound 651 pound(c), C09084, AA-504/21114018, AE-848/02291057, Q411022, SR-01000712407, SR-01000712407-5, BRD-K68077509-001-01-6, Brucine, European Pharmacopoeia (EP) Reference Standard, BrucineBrucinum, 2,3-Dimethoxystrychnine, (-)-Brucine, (1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-9-one, (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type |
| Deep Smiles | COcccccc6OC))))N[C@@H][C@]5CCN[C@H]5C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P11229, P08172, P20309, P08173, P08912, Q72547, Q16637, O75496, Q9NUW8, Q9Y6L6, Q9NPD5, P27695, Q9NYW0, n.a., P10275 |
| Iupac Name | (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT93, NPT262 |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H26N2O4 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRKTZKIUPZVBMF-IBTVXLQLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.126 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.083 |
| Synonyms | brucine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cOC |
| Compound Name | Brucine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9242236482758632 |
| Inchi | InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Strobilanthes Callosus (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Strychnos Aenea (Plant) Rel Props:Reference:ISBN:9788172361266 - 4. Outgoing r'ship
FOUND_INto/from Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 5. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Strychnos Malaccensis (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788172361266; ISBN:9788172363093 - 9. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788172361266 - 10. Outgoing r'ship
FOUND_INto/from Viscum Monoicum (Plant) Rel Props:Reference:ISBN:9780387706375