Aspidofractinine-3-carboxylic acid, methyl ester, (2alpha,3beta,5alpha)-
PubChem CID: 160525
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| Compound Synonyms | Kopsinine, 559-51-3, Methyl (1R,9R,16R,18R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate, Aspidofractinine-3-carboxylic acid, methyl ester, (2alpha,3beta,5alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)CC3 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@H]C[C@]CCCNC6[C@@][C@]%10CC%10))Ncc5cccc6))))))))CC5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aspidofractine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)CC3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,9R,16R,18R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)CC3 |
| Inchi Key | IYLRRIUNGGQRTN-GKCDKPGPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | kopsinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O, cNC |
| Compound Name | Aspidofractinine-3-carboxylic acid, methyl ester, (2alpha,3beta,5alpha)- |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18?,19+,20+,21+/m0/s1 |
| Smiles | COC(=O)[C@@H]1C[C@]23CCCN4C2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042138