Oxyhydrastinine
PubChem CID: 160522
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| Compound Synonyms | Oxyhydrastinine, 552-29-4, Oxohydrastinine, Oxyhydrastinin, 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one, CHEMBL4168934, SCHEMBL3864739, DTXSID80203693, 6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one, AAA55229, BDBM50286633, AKOS000277106, FS-7675, 1,3-Dioxolo(4,5-g)isoquinolin-5(6H)-one, 7,8-dihydro-6-methyl-, 6-METHYL-2H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-ONE, 6-Methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5(6H)-one, InChI=1/C11H11NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5H,2-3,6H2,1H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Deep Smiles | CNCCccC6=O))cccc6)OCO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CC3OCOC3CC21 |
| Classyfire Subclass | Isoquinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303 |
| Iupac Name | 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11NO3 |
| Scaffold Graph Node Bond Level | O=C1NCCc2cc3c(cc21)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIUVXEAALLSOQN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.423 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.994 |
| Synonyms | oxy-hydrastinine, oxyhydrastinine |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cC(=O)N(C)C |
| Compound Name | Oxyhydrastinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 205.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1832205999999994 |
| Inchi | InChI=1S/C11H11NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5H,2-3,6H2,1H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C1=O)OCO3 |
| Nring | 1.0 |
| 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 Argemone Mexicana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Fumaria Schleicheri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172362300 - 6. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all