3-Oxotabersonine
AlkaPlorer ID: AK075755
Synonym: '8-Oxotabersonine', '(-)-3-Oxotabersonine'
IUPAC Name: methyl (1R,12R,19S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Structure
SMILES: CC[C@]12C=CC(=O)N3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC=CC=C14)[C@@H]32
InChI: InChI=1S/C21H22N2O3/c1-3-20-9-8-16(24)23-11-10-21(19(20)23)14-6-4-5-7-15(14)22-17(21)13(12-20)18(25)26-2/h4-9,19,22H,3,10-12H2,1-2H3/t19-,20-,21-/m0/s1
InChIKey: GQTPVPFEACGBJK-ACRUOGEOSA-N
Reference
Alkaloids and other compounds from seeds of Tabernaemontana cymosa
PubChem CID: 10915101
LOTUS: LTS0165875
SuperNatural Ⅲ: SN0112880-01
NPASS: NPC65390
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 350.418
TPSA？: 58.64
MolLogP？: 2.7478000000000007
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Rattus norvegicus | Aortic artery | EC50 | 800.0 | nM | 10.1021/acs.jnatprod.9b00925 |