(4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylic acid
PubChem CID: 101589339
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCCCC4CCCCC43)CC2C1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC=O)[C@]COCC=C[C@@H]7CCNC6))))))))))cccc[nH]5)cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2NC(C3COCCC4CNCCC43)CC2C1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20N2O3 |
| Scaffold Graph Node Bond Level | C1=C2CNCCC2C(c2cc3ccccc3[nH]2)COC1 |
| Inchi Key | NCJBMKOLGAKGTI-KSSFIOAISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6,7-seco-6-norangustilobine b(losbanine), losbanine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CNC, COC, c[nH]c |
| Compound Name | (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylic acid |
| Exact Mass | 312.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20N2O3/c21-17(22)18(16-9-12-3-1-2-4-15(12)20-16)11-23-8-6-13-10-19-7-5-14(13)18/h1-4,6,9,14,19-20H,5,7-8,10-11H2,(H,21,22)/t14-,18-/m0/s1 |
| Smiles | C1CNCC2=CCOC[C@]([C@H]21)(C3=CC4=CC=CC=C4N3)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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