Stephanaberrine
PubChem CID: 184518
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stephanaberrine, 105608-29-5, DTXSID50909630, 4-Hydroxy-14-methyl-1,2,5,6-tetrahydro-9H-4a,11b-(epiminoethano)-4,6-epoxyphenanthro[2,3-d][1,3]dioxol-3(4H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC24CC(CC14)C1CC2CCCC2CC13 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CNCCCC5C[C@@H]O[C@]5O)C=O)CC9)))))cc6cccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC1CCC23CCNC24CC(OC14)C1CC2OCOC2CC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (11R,14S)-14-hydroxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-15-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO5 |
| Scaffold Graph Node Bond Level | O=C1CCC23CCNC24CC(OC14)c1cc2c(cc13)OCO2 |
| Inchi Key | CRHLDFQHFBGPOT-AGERRDQYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | stephanaberrine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[C@@](C)(O)OC, CN(C)C, c1cOCO1 |
| Compound Name | Stephanaberrine |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 329.3 |
| 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/C18H19NO5/c1-19-5-4-16-3-2-15(20)18(21)17(16,19)8-14(24-18)10-6-12-13(7-11(10)16)23-9-22-12/h6-7,14,21H,2-5,8-9H2,1H3/t14-,16?,17?,18-/m1/s1 |
| Smiles | CN1CCC23C14C[C@H](C5=CC6=C(C=C52)OCO6)O[C@@]4(C(=O)CC3)O |
| 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 Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788185042138