(2R,3R,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,11-diol
PubChem CID: 101663503
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@@H]C[C@]NCCC5=C[C@H]9O))))))CCcc6ccOC))cc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,11-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23NO4 |
| Scaffold Graph Node Bond Level | C1=C2CCN3CCc4ccccc4C23CCC1 |
| Inchi Key | HPQCIRWCBBADDQ-NXHRZFHOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | erysotine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, COC, cO, cOC |
| Compound Name | (2R,3R,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,11-diol |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| 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/C18H23NO4/c1-22-16-9-13-11(7-14(16)20)3-5-19-6-4-12-8-15(21)17(23-2)10-18(12,13)19/h7-9,15,17,20-21H,3-6,10H2,1-2H3/t15-,17-,18+/m1/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=C[C@H]1O)CCN2CCC4=CC(=C(C=C34)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172363178