(+)-N-(methoxycarbonyl)-N-norboldine
PubChem CID: 70697931
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| Compound Synonyms | (+)-N-(methoxycarbonyl)-N-norboldine, methyl (6aS)-2,9-dihydroxy-1,10-dimethoxy-4,5,6a,7-tetrahydro-6H-dibenzo[de,g]quinoline-6-carboxylate, CHEBI:66701, Q27135322 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14)O))OC))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (6aS)-2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYEXLSDOKVGMTN-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+)-n-(methoxycarbonyl)-n-norboldine |
| Esol Class | Soluble |
| Functional Groups | COC(=O)N(C)C, cO, cOC |
| Compound Name | (+)-N-(methoxycarbonyl)-N-norboldine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8329006888888886 |
| Inchi | InChI=1S/C20H21NO6/c1-25-16-9-12-11(8-14(16)22)6-13-17-10(4-5-21(13)20(24)27-3)7-15(23)19(26-2)18(12)17/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1 |
| Smiles | COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3C(=O)OC)O)OC)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 Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all