Androcymbine

Details

• Internal ID: 8e8146e2-aab5-4ffc-9dee-4f400ef2ae65
• Taxonomy: Alkaloids and derivatives > Androcymbine alkaloids
• IUPAC Name: (1R,10S)-4-hydroxy-3,5,14-trimethoxy-18-methyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
• SMILES (Canonical): CN1CCC23C=C(C(=O)C=C2C1CCC4=CC(=C(C(=C34)OC)O)OC)OC
• SMILES (Isomeric): CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CCC4=CC(=C(C(=C34)OC)O)OC)OC
• InChI: InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1
• InChI Key: ABMMKLCVJJTPJD-LHSJRXKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₅NO₅
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.17327290 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 2.30

Synonyms

• C10569
• CHEBI:2708
• Q27105776
• (1R,10S)-4-hydroxy-3,5,14-trimethoxy-18-methyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
• [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate

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	98.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.02%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	95.38%	91.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.30%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.56%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.50%	96.77%
CHEMBL217	P14416	Dopamine D2 receptor	92.09%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.88%	98.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.69%	99.18%
CHEMBL2535	P11166	Glucose transporter	89.63%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.44%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.24%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.21%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.59%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.57%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.34%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.25%	93.99%
CHEMBL4208	P20618	Proteasome component C5	87.77%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.26%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.03%	90.24%
CHEMBL1871	P10275	Androgen Receptor	84.98%	96.43%
CHEMBL3820	P35557	Hexokinase type IV	84.62%	91.96%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.88%	82.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.79%	100.00%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.65%	98.00%
CHEMBL2056	P21728	Dopamine D1 receptor	82.42%	91.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.26%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.23%	91.07%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.00%	94.78%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.79%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.90%	80.78%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.87%	93.03%

Plants that contains it

• Colchicum ritchiei

Cross-Links

• PubChem: 5462452
• LOTUS: LTS0077951
• wikiData: Q27105776