(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-ol
PubChem CID: 15484573
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6cO)ccc6))OC))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 |
| Inchi Key | VGVMWYKSFWBRKQ-BPCBYJRWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | neocephaeline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC |
| Compound Name | (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-ol |
| Exact Mass | 466.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.283 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H38N2O4/c1-5-17-16-30-11-9-19-14-25(33-3)26(34-4)15-21(19)23(30)13-20(17)12-22-27-18(8-10-29-22)6-7-24(32-2)28(27)31/h6-7,14-15,17,20,22-23,29,31H,5,8-13,16H2,1-4H3/t17-,20-,22+,23-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C=CC(=C5O)OC)OC)OC |
| 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:9788171360536