monocrotaline
AlkaPlorer ID: AK013931
Synonym: 'MLS002639247', '', 'Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate', 'Monocrotaline', 'monocrotaline', 'Testosterone oenanthate', '(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione', 'SMR001548694'
IUPAC Name: (4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Structure
SMILES: C[C@H]1C(=O)OC2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
InChI: InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-/m0/s1
InChIKey: QVCMHGGNRFRMAD-PKPVNYKJSA-N
Source
Properties Information
Molecule Weight: 325.361
TPSA？: 96.3
MolLogP？: -0.3925999999999994
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|