Macusine A
PubChem CID: 91617759
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| Compound Synonyms | Macusine A, Macusine A ion, Macusine A cation, Macusine A [MI], UNII-PXX2QL95LV, PXX2QL95LV, Sarpaganium, 17-hydroxy-16-(methoxycarbonyl)-4-methyl-, (16R)-, 6801-39-4, Q27286813 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.3 |
| 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[C@@H]/6[C@@][C@@H]6Ccc8[nH]cc5cccc6)))))))))))CO))C=O)OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,12S,13R,14S,15E,17R)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H27N2O3+ |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Inchi Key | HOIYLJHQHXMJGO-ILWGPPALSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | macusine a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, COC(C)=O, C[N@+](C)(C)C, c[nH]c |
| Compound Name | Macusine A |
| Exact Mass | 367.202 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 367.202 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 367.5 |
| 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/C22H27N2O3/c1-4-13-11-24(2)18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23-20(15)18/h4-8,16,18-19,23,25H,9-12H2,1-3H3/q+1/b13-4-/t16-,18-,19-,22+,24-/m0/s1 |
| Smiles | C/C=C\1/C[N@+]2([C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)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 Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788185042053