Kopsine
PubChem CID: 20054949
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| Compound Synonyms | Kopsine, Kopsine [MI], (-)-Kopsine, Kopsine, (-)-, 559-48-8, 9999HLB81M, UNII-9999HLB81M, 3-Hydroxy-22-oxokopsan-1-carboxylic acid methyl ester, Kopsan-1-carboxylic acid, 3-hydroxy-22-oxo-, methyl ester, 6H,13Ah-3a,5a-ethano-5,11-methano-1H-indolizino(8,1-cd)carbazole-6-carboxylic acid, 2,3,4,5,11,12-hexahydro-5-hydroxy-14-oxo-, methyl ester, (3aR,5S,5aS,10bR,11R,13aS)-, methyl (1R,4S,12R,13S,16R,18S)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate, methyl (3aR,3a1S,5S,5aS,10bR,11R)-5-hydroxy-14-oxo-2,3,4,5,11,12-hexahydro-1H,3a1H,6H-3a,5a-ethano-5,11-methanoindolizino[8,1-cd]carbazole-6-carboxylate, Methyl 3-hydroxy-22-oxokopsan-1-carboxylate, SCHEMBL23064406, Q27272188 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC34CCCC5CC1C1(C6CCCCC6CC21CC3)C54 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)Ncccccc6[C@][C@]9CC[C@]C[C@@]6O)C=O)[C@H]9CN[C@H]%128)CCC%10 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Aspidofractine alkaloids |
| Scaffold Graph Node Level | OC1C2CC34CCCN5CC1C1(C6CCCCC6NC21CC3)C54 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,4S,12R,13S,16R,18S)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1C2CC34CCCN5CC1C1(c6ccccc6NC21CC3)C54 |
| Inchi Key | YROYAGSZNDUMIF-MQVQQYNVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | kopsine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C, CO, cN(C)C(=O)OC |
| Compound Name | Kopsine |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24N2O4/c1-28-18(26)24-15-6-3-2-5-13(15)22-14-11-23-10-4-7-19(17(22)23)8-9-21(22,24)20(27,12-19)16(14)25/h2-3,5-6,14,17,27H,4,7-12H2,1H3/t14-,17+,19-,20-,21-,22+/m1/s1 |
| Smiles | COC(=O)N1C2=CC=CC=C2[C@@]34[C@]15CC[C@]67[C@@H]3N(CCC6)C[C@@H]4C(=O)[C@@]5(C7)O |
| 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 Kopsia Fruticosa (Plant) Rel Props:Reference:ISBN:9788172360481