Thalicthuberine
PubChem CID: 11245138
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| Compound Synonyms | Thalicthuberine, thalicthuberinec, CHEMBL518852 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCNC)C))))ccc6OC)))cccOCOc5cc9cc%13 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | 6,6a-secoaporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC3OCOC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,2-dimethoxynaphtho[2,1-f][1,3]benzodioxol-4-yl)-N,N-dimethylethanamine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1cc3c(cc12)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDCILWXYWBKXKC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.378 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.296 |
| Synonyms | thalicthuberine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC |
| Compound Name | Thalicthuberine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 353.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.92205313846154 |
| Inchi | InChI=1S/C21H23NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h5-6,9-11H,7-8,12H2,1-4H3 |
| Smiles | CN(C)CCC1=CC(=C(C2=C1C=CC3=CC4=C(C=C32)OCO4)OC)OC |
| 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 Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729