Xanthoplanine
PubChem CID: 14262868
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| Compound Synonyms | Xanthoplanine, 6872-88-4, (6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol, CHEMBL112640, N-methyllaurotetanine methiodide, (6AS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-ium-9-ol, CHEMBL1180065, CHEBI:175585, DTXSID201317557, HY-N1064, BDBM50209213, AKOS032962359, DA-59177, CS-0016349, (9S)-5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-10-ium, (S)-9-Hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium, iodide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COccOC))cccc6-cccOC))ccc6C[C@@H]%10[N+]CC%14))C)C))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGUCOPALAZXICJ-HNNXBMFYSA-O |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.044 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.603 |
| Synonyms | xanthoplanine |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, cO, cOC |
| Compound Name | Xanthoplanine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 356.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| 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 | -4.121278861538462 |
| Inchi | InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC)C |
| 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 Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751559 - 2. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818