(1R,12S,14S,21R,22S)-14-ethyl-10-oxa-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-trien-21-ol

Details

• Internal ID: 4c7f0ca2-6688-40c3-891b-5a1bff24e98d
• Taxonomy: Alkaloids and derivatives > Aspidospermatan-type alkaloids
• IUPAC Name: (1R,12S,14S,21R,22S)-14-ethyl-10-oxa-8,18-diazahexacyclo[10.8.1.11,14.02,7.08,21.018,22]docosa-2,4,6-trien-21-ol
• SMILES (Canonical): CCC12CCCN3C1C4(CC3)C5=CC=CC=C5N6C4(C(C2)COC6)O
• SMILES (Isomeric): CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5N6[C@]4([C@@H](C2)COC6)O
• InChI: InChI=1S/C21H28N2O2/c1-2-19-8-5-10-22-11-9-20(18(19)22)16-6-3-4-7-17(16)23-14-25-13-15(12-19)21(20,23)24/h3-4,6-7,15,18,24H,2,5,8-14H2,1H3/t15-,18-,19-,20+,21+/m0/s1
• InChI Key: DLCMASBBPKCQAO-NVYAHWSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈N₂O₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.215078140 g/mol
• Topological Polar Surface Area (TPSA): 35.90 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	90.71%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.71%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.50%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.38%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL5028	O14672	ADAM10	82.73%	97.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.93%	96.25%
CHEMBL1914	P06276	Butyrylcholinesterase	80.36%	95.00%

Plants that contains it

• Kopsia arborea

Cross-Links

• PubChem: 162948905
• LOTUS: LTS0113092
• wikiData: Q104984129