Egenine
PubChem CID: 189685
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| Compound Synonyms | Egenine, Decumbensine, (+)-Egenine, 6883-44-9, (+)-Decumbensine, (6R,8S)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydro-[1,3]dioxolo[4,5-e]isobenzofuran-8-ol, Furo(3,4-e)-1,3-benzodioxol-8-ol, 6,8-dihydro-6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (6R-(6alpha(S*),8alpha))-, 119736-64-0, (6R,8S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol, SCHEMBL12904807, DTXSID30923096, 6-(6-Methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydro-2H-furo[3,4-e][1,3]benzodioxol-8-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC(C4CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Phthalide derivatives, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | CNCCcc[C@H]6[C@@H]O[C@@H]cc5cccc6OCO5)))))))))O)))))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2C(C2OCC3C2CCC2OCOC23)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,8S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO6 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C(C1OCc3c1ccc1c3OCO1)NCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMHFBUOKLSWOQF-NSHGMRRFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.327 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.045 |
| Synonyms | egenine, egenine,(+)- |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, c[C@@H](O)OC |
| Compound Name | Egenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 369.4 |
| 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 |
| Esol | -3.55850148888889 |
| Inchi | InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18+,20-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C([C@H](O4)O)C6=C(C=C5)OCO6)OCO3 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids, Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788185042145