(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
PubChem CID: 5321916
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC4C5CCCC5CC5CC(C1)C2C3C54 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COcccCC[N+][C@@H]c6c-ccCOc%146)))cOCOc5cc9C%13)))))))))))))C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CCC3OCC4C5OCOC5CC5CC(N1)C2C3C54 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22NO4+ |
| Scaffold Graph Node Bond Level | c1cc2c3c4c1CC[NH2+]C4Cc1cc4c(c(c1-3)CO2)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIRTUANNSSIDGZ-AWEZNQCLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.457 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.61 |
| Synonyms | (s)-thalphenine, thalphenine |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, c1cOCO1, cOC |
| Compound Name | (18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 352.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| 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 | -4.083380461538463 |
| Inchi | InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC6=C(C(=C54)CO3)OCO6)OC)C |
| Nring | 6.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients