(1S,12S,15R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-ol
PubChem CID: 101286215
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCCC5(CCCCC45)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=C[C@]CCN[C@H]C6=C[C@H]%10O))))Ccc8ccOCOc5c9)))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC23CCNC(CC4CC5OCOC5CC42)C3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,12S,15R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | C1=CC23CCNC(Cc4cc5c(cc42)OCO5)C3=CC1 |
| Inchi Key | OGNDWOLQVJVEIF-KHYOSLBOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nudaurine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, COC(C)=CC, c1cOCO1 |
| Compound Name | (1S,12S,15R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-ol |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| 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/C19H21NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14-15,21H,3-5,10H2,1-2H3/t14-,15+,19-/m0/s1 |
| Smiles | CN1CC[C@@]23C=C([C@@H](C=C2[C@@H]1CC4=CC5=C(C=C34)OCO5)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Papaver Dubium (Plant) Rel Props:Reference:ISBN:9788185042053