CID 7003568
PubChem CID: 7003568
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| Compound Synonyms | (10R)-3,4,16-trimethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,17-diol, 1354-66-1, (6aS)-4,5,6,6a,7,8-Hexahydro-2,11,12-trimethoxy-6-methylbenzo[6,7]cyclohept[1,2,3-ij]isoquinoline-1, |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC3CCCC2C31 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6c-ccCC7))cccc6OC)))OC)))O)))))c%10O)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Homoaporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10R)-3,4,16-trimethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,17-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H25NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1NCCc3cccc-2c31 |
| Inchi Key | MITMOIGRCVEHJP-CYBMUJFWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (s)(+)floramultine (bechuanine), bechuanine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | CID 7003568 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| 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 |
| Inchi | InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/t13-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CCC4=CC(=C(C(=C43)OC)OC)O)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 Gloriosa Superba (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Iphigenia Indica (Plant) Rel Props:Reference:ISBN:9788185042084