Atherosperminine
PubChem CID: 96918
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| Compound Synonyms | Atherosperminine, Atherospermine, 5531-98-6, 2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine, QV2JRL6MCM, 1-Phenanthreneethanamine, 3,4-dimethoxy-N,N-dimethyl-, NSC-93678, CHEMBL1186488, 3,4-Dimethoxy-N,N-dimethyl-1-Phenanthreneethanamine, NSC 93678, [2-(3,4-DIMETHOXYPHENANTHREN-1-YL)ETHYL]DIMETHYLAMINE, 2-(3,4-Dimethoxyphenanthren-1-yl)-N,N-dimethylethan-1-amine, 1-Dimethylaminoethyl-3,4-dimethoxyphenanthrene, 3,4-Dimethoxy-N,N-dimethyl-1-phenanthreneethanamine, 9CI, (2-(3,4-dimethoxyphenanthren-1-yl)ethyl)dimethylamine, UNII-QV2JRL6MCM, DTXSID30970641, CHEBI:174220, FAA53198, HY-N7648, NSC93678, BDBM50187683, AKOS040761386, FS-7206, CS-0134967, G71491, 3,4-Dimethoxy-1-(dimethylaminoathyl)-phenanthren |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccCCNC)C))))ccc6OC)))cccccc6cc%10 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | 6,6a-secoaporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P61169, P18901, O42275, P81908 |
| Iupac Name | 2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine |
| Class | 6,6a-secoaporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.7 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H23NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccccc12 |
| Inchi Key | UZZFAUDNCIFFPM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 1-Dimethylaminoethyl-3,4-dimethoxyphenanthrene, 3,4-Dimethoxy-N,N-dimethyl-1-phenanthreneethanamine, 3,4-Dimethoxy-N,N-dimethyl-1-phenanthreneethanamine, 9ci, Atherospermine, Atherospermine hydrochloride, Atherosperminine, atherosperminine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | Atherosperminine |
| Kingdom | Organic compounds |
| Exact Mass | 309.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 309.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 |
| Smiles | CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6,6a-secoaporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
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