Macusine B
PubChem CID: 91617603
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| Compound Synonyms | Macusine B, UNII-E695J9A64A, MACUSINE B ION, E695J9A64A, MACUSINE B CATION, MACUSINE B [MI], 17-Hydroxy-4-methylsarpaganium, Sarpaganium, 17-hydroxy-4-methyl-, (4.alpha.)-, 6792-07-0, (15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo(12.3.1.02,10.04,9.012,17)octadeca-2(10),4,6,8-tetraen-13-yl)methanol, (15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl)methanol, AKOS040763119, SARPAGANIUM, 17-HYDROXY-4-METHYL-, (4ALPHA)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=C/C[N@+]C)[C@@H][C@@H][C@H]/6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,12S,13R,14R,15E,17R)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25N2O+ |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Inchi Key | KRTATNOTKFNEFT-GXFHUVTISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | macusine b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, C[N@+](C)(C)C, c[nH]c |
| Compound Name | Macusine B |
| Exact Mass | 309.197 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 309.197 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 309.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16+,18-,19-,22+/m0/s1 |
| Smiles | C/C=C\1/C[N@+]2([C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145