Alpinigenine
PubChem CID: 166983
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| Compound Synonyms | Alpinigenine, 14028-91-2, Alpinigenin, DTXSID40161301, (1S,11R,18R)-4,5,15,16-Tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol, (1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo(9.8.0.02,7.012,17)nonadeca-2,4,6,12(17),13,15-hexaen-18-ol, (2)Benzopyrano(3,4-a)(3)benzazepine, rheadan-8-ol deriv., [2]Benzopyrano[3,4-a][3]benzazepine, rheadan-8-ol deriv., DTXCID1083792, Rheadan-8-ol, 2,3,10,11-tetramethoxy-16-methyl-, (6alpha,8alpha)-, AKOS040750351, NS00094695, (7bS,9R,13bR)-5,6,10,11-tetramethoxy-1-methyl-1,2,3,7b,9,13b-hexahydrobenzo[d]isochromeno[4,3-b]azepin-9-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCCC3CCCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H][C@H]c7cc%11OC)))))O[C@@H]O)cc6cccc6OC)))OC)))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Rhoeadine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)COC1C3CCCCC3CCNC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,11R,18R)-4,5,15,16-tetramethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaen-18-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H27NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)COC1c3ccccc3CCNC21 |
| Inchi Key | CJYNYVSDQZLRSG-RZUBCFFCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alpinigenin, alpinigenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cOC, c[C@H](O)OC |
| Compound Name | Alpinigenine |
| Exact Mass | 401.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 401.5 |
| 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/C22H27NO6/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)20-19(23)13-6-7-15(25-2)21(28-5)18(13)22(24)29-20/h6-7,10-11,19-20,22,24H,8-9H2,1-5H3/t19-,20+,22-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@@H](O3)O)C(=C(C=C4)OC)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 Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788171360536