Alstopicralamine
PubChem CID: 6442563
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| Compound Synonyms | Alstopicralamine, 57499-02-2, 2H,12H-6,12a-Epoxy-2,7a-methanoindolo(2,3-a)quinolizine-14-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-9,10-dimethoxy-12-methyl-, methyl ester, (2R,3E,6S,7aR,12aR,12bS,14R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C[C@@H]CCCC6C[C@@H]O5)N6C/C/%10=C/C)))))))cccOC))ccc6N9C))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (11R,14E,15S,17S)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28N2O5 |
| Scaffold Graph Node Bond Level | C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 |
| Inchi Key | IMTNXQPCOHYKEO-TUBOVHBISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alstopicralamine, quaternine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O, cN(C)C12CC[C@@H](O1)N(C)C2, cOC |
| Compound Name | Alstopicralamine |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28N2O5/c1-6-12-11-25-18-7-13(12)20(21(26)29-5)22-10-19(25)30-23(18,22)24(2)15-9-17(28-4)16(27-3)8-14(15)22/h6,8-9,13,18-20H,7,10-11H2,1-5H3/b12-6-/t13-,18+,19-,20?,22?,23?/m1/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@H]1C(C45C3(N(C6=CC(=C(C=C64)OC)OC)C)O[C@@H]2C5)C(=O)OC |
| 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 Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042145