Isoimerubrine
PubChem CID: 9884814
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| Compound Synonyms | Isoimerubrine, 6,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,8.013,17]heptadeca-1(16),2(8),3,6,9,11,13(17),14-octaen-5-one, 6,14,15,16-tetramethoxy-10-azatetracyclo(7.7.1.02,8.013,17)heptadeca-1(16),2(8),3,6,9,11,13(17),14-octaen-5-one, 74684-11-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CC1)C1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-cncccc6c-c9ccc%14=O)))))cOC))cc6OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CC1)C1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,8.013,17]heptadeca-1(16),2(8),3,6,9,11,13(17),14-octaen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17NO5 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(cc1)-c1nccc3cccc-2c13 |
| Inchi Key | LSZCTBVMSGTFLL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoimerubrine |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, cnc |
| Compound Name | Isoimerubrine |
| Exact Mass | 351.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H17NO5/c1-23-14-9-12-10(5-6-13(14)22)16-15-11(7-8-21-17(12)15)18(24-2)20(26-4)19(16)25-3/h5-9H,1-4H3 |
| Smiles | COC1=CC2=C(C=CC1=O)C3=C(C(=C(C4=C3C2=NC=C4)OC)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 Cissampelos Pareira (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8403090