Prostephabyssine

Details

• Internal ID: 80887ad0-fc34-455f-8b51-fa9a1aa4cacc
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraene-3,11-diol
• SMILES (Canonical): CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(=CC3)OC)O
• SMILES (Isomeric): CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4(C(=CC3)OC)O
• InChI: InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(24-3)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(21)15(11)17/h4-6,13,21-22H,7-10H2,1-3H3/t13-,17+,18-,19-/m0/s1
• InChI Key: MLEYOIRGICHLGN-PZGXJPJSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₅
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.15762283 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 0.90

Synonyms

• CHEMBL1096482
• BDBM50316552

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	98.80%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.35%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.29%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.56%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.09%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.97%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.93%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.29%	91.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.90%	89.62%
CHEMBL2056	P21728	Dopamine D1 receptor	80.97%	91.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.49%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.41%	97.14%

Plants that contains it

• Stephania abyssinica
• Stephania japonica
• Stephania longa

Cross-Links

• PubChem: 21593990
• LOTUS: LTS0133821
• wikiData: Q104395762