Oxostephabenine
PubChem CID: 181354
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 99964-46-2, Oxostephabenine, 16-Oxostephabenine, N,O-Dimethyloxostephine benzoate, DTXSID50912366, 3,4-Dimethoxy-14-methyl-13-oxo-1,2,3,4,5,6-hexahydro-9H-4a,11b-(epiminoethano)-4,6-epoxyphenanthro[2,3-d][1,3]dioxol-2-yl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC4CC2CC(CC(C)C2CCCCC2)CC3(C1)C1CC2CCCC2CC41 |
| Np Classifier Class | Hasubanan alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CO[C@H][C@@H]OC=O)cccccc6))))))))CCCC6OC))O[C@H]C5)cc7cccc6)OCO5)))))))))))NC)C=O)C5 |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC1CC23CC(OC(O)C4CCCCC4)CC4OC(CC42N1)C1CC2OCOC2CC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(11R,15S,16S)-14,15-dimethoxy-20-methyl-19-oxo-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H27NO8 |
| Scaffold Graph Node Bond Level | O=C1CC23CC(OC(=O)c4ccccc4)CC4OC(CC42N1)c1cc2c(cc13)OCO2 |
| Inchi Key | RENGMXWYDJJRAP-AVUAEGJXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | oxostephabenine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, COC, COC(C)(C)OC, c1cOCO1, cC(=O)OC |
| Compound Name | Oxostephabenine |
| Exact Mass | 493.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.174 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 493.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H27NO8/c1-28-22(29)13-25-11-21(35-24(30)15-7-5-4-6-8-15)23(31-2)27(32-3)26(25,28)12-20(36-27)16-9-18-19(10-17(16)25)34-14-33-18/h4-10,20-21,23H,11-14H2,1-3H3/t20-,21+,23+,25?,26?,27?/m1/s1 |
| Smiles | CN1C(=O)CC23C14C[C@H](C5=CC6=C(C=C52)OCO6)OC4([C@H]([C@H](C3)OC(=O)C7=CC=CC=C7)OC)OC |
| 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:9788172363130