CID 5243215

Details

• Internal ID: 65ae2f4c-3be0-49fa-97d4-4a1eb2220398
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 6,18-dimethyl-5-oxa-16-azahexacyclo[14.5.1.01,6.07,15.010,14.019,22]docos-13-en-4-one
• SMILES (Canonical): CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C
• SMILES (Isomeric): CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C
• InChI: InChI=1S/C22H31NO2/c1-13-12-23-19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)25-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3
• InChI Key: NGQSEZXJVMCXSC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₁NO₂
• Molecular Weight: 341.50 g/mol
• Exact Mass: 341.235479232 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.50

Synonyms

• Deoxyisocalyciphylline B
• 619326-74-8
• 619326-75-9
• 6,18-Dimethyl-5-oxa-16-azahexacyclo[14.5.1.01,6.07,15.010,14.019,22]docos-13-en-4-one

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	96.82%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.41%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.17%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.09%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.21%	82.69%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.13%	94.80%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.64%	94.78%
CHEMBL1871	P10275	Androgen Receptor	84.41%	96.43%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.72%	94.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.44%	97.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.28%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.96%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.40%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.25%	90.00%

Plants that contains it

• Daphniphyllum calycinum
• Daphniphyllum himalayense
• Daphniphyllum pentandrum
• Daphniphyllum subverticillatum

Cross-Links

• PubChem: 5243215
• LOTUS: LTS0083095
• wikiData: Q105179109