CID 21576177
PubChem CID: 21576177
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| Compound Synonyms | Lucidioline, 22594-91-8, (1S,10S,11S,12S,13R,15R)-15-Methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-ene-11,12-diol, CS-0149638 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3C4CCCC23C(C1)CC4 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@@H]C[C@H][C@H]O)[C@H][C@@H][C@@]C8)C6=CCCN6CCC%10))))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC24C3CCCN4C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,10S,11S,12S,13R,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-ene-11,12-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC24C(CCCN4CC1)CC3 |
| Inchi Key | PGFDCVXTDHLBKG-AJVCXXKOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | lucidioline |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | CID 21576177 |
| Exact Mass | 263.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 263.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H25NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h4,10-11,13-15,18-19H,2-3,5-9H2,1H3/t10-,11-,13-,14+,15+,16-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@@H]([C@H]([C@H]3CCCN4[C@]3(C1)C2=CCC4)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
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