Epiporphyroxine, O14-demethyl-N-methyl-
PubChem CID: 78385284
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| Compound Synonyms | N-Methyl-14-O-demethylepiporphyroxine, Epiporphyroxine, O14-demethyl-N-methyl-, 18361-67-6, Alkaloid A4, CHEBI:175773, DTXSID401280786, 17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCNCCc7cc%11O))))OCO)cc6cccc6OCO5)))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Rhoeadine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4 |
| Inchi Key | DPRSKEMBOBQDJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | n-methyl-14-o-demethylepiporphyroxine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(O)OC, cO, cOC |
| Compound Name | Epiporphyroxine, O14-demethyl-N-methyl- |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 371.4 |
| 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 |
| Inchi | InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)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 Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729