Dihydroquinamine

Details

• Internal ID: 038c3ed7-7a8d-418f-9999-b698f661deb1
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: (3aS,8bR)-3a-[(1S,2S,4S,5S)-2-amino-5-methyl-2-bicyclo[2.2.2]octanyl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol
• SMILES (Canonical): CC1CC2CCC1CC2(C34C(CCO3)(C5=CC=CC=C5N4)O)N
• SMILES (Isomeric): C[C@H]1C[C@@H]2CC[C@H]1C[C@]2([C@@]34[C@@](CCO3)(C5=CC=CC=C5N4)O)N
• InChI: InChI=1S/C19H26N2O2/c1-12-10-14-7-6-13(12)11-17(14,20)19-18(22,8-9-23-19)15-4-2-3-5-16(15)21-19/h2-5,12-14,21-22H,6-11,20H2,1H3/t12-,13-,14-,17-,18+,19-/m0/s1
• InChI Key: MNRJOFFTFFEEOS-WERNOVKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆N₂O₂
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.199428076 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 2.00

Synonyms

• Quinamine, dihydro-
• 22660-97-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.81%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.92%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.88%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.70%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.56%	94.62%

Plants that contains it

• Isertia haenkeana

Cross-Links

• PubChem: 73759890
• LOTUS: LTS0080321
• wikiData: Q104402359