(+)-Condylocarpine

Details

• Internal ID: 03a5dcdb-feef-4e53-b621-73c6ca88dc98
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: methyl (1S,11S,17R,18Z)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
• SMILES (Canonical): CC=C1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
• SMILES (Isomeric): C/C=C\1/[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
• InChI: InChI=1S/C20H22N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13-,18+,20+/m0/s1
• InChI Key: BJAFGFIFFFKGKA-VHYXBIGDSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O₂
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.168127949 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 2.30

Synonyms

• 4939-81-5
• Condyfolan-16-carboxylic acid, 2,14,16,19-tetradehydro-, methyl ester, (14E)-
• methyl (1S,11S,17R,18Z)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

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	98.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.95%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.86%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL5028	O14672	ADAM10	85.66%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.41%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.13%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.07%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.58%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.74%	82.69%

Plants that contains it

• Rhazya stricta
• Strempeliopsis strempelioides
• Strychnos angolensis
• Tabernaemontana cymosa
• Vallesia glabra

Cross-Links

• PubChem: 10914255
• LOTUS: LTS0174484
• wikiData: Q104397658