CID 6325075
PubChem CID: 6325075
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| Compound Synonyms | Affinisine, (+)-Affinisine, 2912-11-0, [(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol, C09022, CHEBI:2503, FS-7848, Q15634128 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=C/CN[C@@H]C[C@H]/6C[C@H]6ccC8)ccn5C))cccc6)))))))))))CO |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O |
| Scaffold Graph Node Bond Level | C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Inchi Key | UVWQYWHKTZABSO-FZGOZLGSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | affinisine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, CO, cn(c)C |
| Compound Name | CID 6325075 |
| Exact Mass | 308.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006