Alangine
PubChem CID: 10851977
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| Compound Synonyms | Alangine, (2S,11bS)-2-[(2R)-1-hydroxybut-3-en-2-yl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol, InChI=1/C18H25NO3/c1-3-12(11-20)13-4-6-19-7-5-14-9-18(22-2)17(21)10-15(14)16(19)8-13/h3,9-10,12-13,16,20-21H,1,4-8,11H2,2H3/t12-,13-,16-/m0/s |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | OC[C@@H][C@H]CCN[C@@H]C6)cccO)ccc6CC%10))))OC)))))))))))C=C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,11bS)-2-[(2R)-1-hydroxybut-3-en-2-yl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1CCCCC21 |
| Inchi Key | RXHZLYKOFROSQK-XEZPLFJOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alangine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cO, cOC |
| Compound Name | Alangine |
| Exact Mass | 303.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 303.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H25NO3/c1-3-12(11-20)13-4-6-19-7-5-14-9-18(22-2)17(21)10-15(14)16(19)8-13/h3,9-10,12-13,16,20-21H,1,4-8,11H2,2H3/t12-,13-,16-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3C[C@H](CCN3CCC2=C1)[C@H](CO)C=C)O |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150