Isopiline
PubChem CID: 13891896
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| Compound Synonyms | Isopiline, CHEMBL508011, (6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-ol, (6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1-ol, (6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, (6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol, BDBM50292445, 65953-83-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccO)c-cccccc6C[C@@H]c%10cc%14OC)))CCN6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18901, P61169, P23977 |
| Iupac Name | (6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLXSXOHBVGWKMT-CYBMUJFWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.661 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.253 |
| Synonyms | isopiline |
| Esol Class | Soluble |
| Functional Groups | CNC, cO, cOC |
| Compound Name | Isopiline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 297.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.599531163636364 |
| Inchi | InChI=1S/C18H19NO3/c1-21-17-12-7-8-19-13-9-10-5-3-4-6-11(10)15(14(12)13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1 |
| Smiles | COC1=C(C(=C2C3=CC=CC=C3C[C@@H]4C2=C1CCN4)O)OC |
| Nring | 4.0 |
| 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 Artabotrys Hexapetalus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Artabotrys Uncinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all