Bowdensine

Details

• Internal ID: f60c1de1-0dd6-4638-aaf3-e0dc95cd3a54
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
• IUPAC Name: (17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl) acetate
• SMILES (Canonical): CC(=O)OC1CCC2C3(C1OC(=O)C)CCN2CC4=C(C5=C(C=C34)OCO5)OC
• SMILES (Isomeric): CC(=O)OC1CCC2C3(C1OC(=O)C)CCN2CC4=C(C5=C(C=C34)OCO5)OC
• InChI: InChI=1S/C21H25NO7/c1-11(23)28-15-4-5-17-21(20(15)29-12(2)24)6-7-22(17)9-13-14(21)8-16-19(18(13)25-3)27-10-26-16/h8,15,17,20H,4-7,9-10H2,1-3H3
• InChI Key: DKPKNLDZUOGWFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₅NO₇
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.16310214 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 2.00

Synonyms

• DKPKNLDZUOGWFB-UHFFFAOYSA-N
• 1-(Acetyloxy)-7-methoxycrinan-2-yl acetate #

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	99.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.37%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.02%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.65%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.57%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.04%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.67%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.95%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.91%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.45%	94.80%
CHEMBL2535	P11166	Glucose transporter	83.68%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.44%	90.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.22%	80.96%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%
CHEMBL5028	O14672	ADAM10	81.34%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.16%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%

Plants that contains it

• Brunsvigia orientalis
• Crinum bulbispermum
• Crinum macowanii

Cross-Links

• PubChem: 541341
• LOTUS: LTS0170960
• wikiData: Q104983575