CID 163190001

Details

• Internal ID: d227cb97-4cfe-40c4-86c0-a872057f7156
• Taxonomy: Alkaloids and derivatives > Eburnan-type alkaloids
• IUPAC Name: (15R,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
• SMILES (Canonical): CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)O.CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)O
• SMILES (Isomeric): CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O.CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O
• InChI: InChI=1S/2C19H24N2O/c2*1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h2*3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t2*16-,18+,19-/m11/s1
• InChI Key: MVHKLDGIDGYCRU-UZOVSVAJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈N₄O₂
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.37772679 g/mol
• Topological Polar Surface Area (TPSA): 56.80 Ų
• XlogP: 0.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.68%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.26%	93.99%
CHEMBL240	Q12809	HERG	87.82%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.09%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.23%	95.83%
CHEMBL221	P23219	Cyclooxygenase-1	85.19%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.05%	92.62%
CHEMBL4208	P20618	Proteasome component C5	83.08%	90.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.28%	89.63%
CHEMBL255	P29275	Adenosine A2b receptor	81.65%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.77%	89.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.65%	97.50%

Plants that contains it

• Hunteria zeylanica
• Kopsia griffithii
• Kopsia larutensis
• Kopsia pauciflora
• Kopsia profunda
• Leuconotis griffithii

Cross-Links

• PubChem: 163190001
• LOTUS: LTS0239127
• wikiData: Q104251976