(6aS)-1,2,3,9,10-pentamethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
PubChem CID: 101731567
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OC))))))[N+]C)C)CC6))))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,3,9,10-pentamethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30NO5+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKCPFYZTMTVAHY-INIZCTEOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4782608695652174 |
| Logs | -0.141 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.546 |
| Synonyms | 3-methylpurpurin |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, cOC |
| Compound Name | (6aS)-1,2,3,9,10-pentamethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.212 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 400.212 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| 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 | -4.416075896551725 |
| Inchi | InChI=1S/C23H30NO5/c1-24(2)9-8-14-19-16(24)10-13-11-17(25-3)18(26-4)12-15(13)20(19)22(28-6)23(29-7)21(14)27-5/h11-12,16H,8-10H2,1-7H3/q+1/t16-/m0/s1 |
| Smiles | C[N+]1(CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)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 Digitalis Purpurea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all