Dehydrojaconine

Details

• Internal ID: 148ca348-c3a7-4fa0-bcc1-a8478b99407f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,4R,7R,17R)-4-(1-chloroethyl)-4,7-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
• SMILES (Canonical): CC(C1(CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O)Cl
• SMILES (Isomeric): CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl
• InChI: InChI=1S/C18H24ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,11,13-14,23-24H,1,5-9H2,2-3H3/t11?,13-,14-,17-,18+/m1/s1
• InChI Key: NAORWVQLZFUIRD-IHGKROMVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄ClNO₆
• Molecular Weight: 385.80 g/mol
• Exact Mass: 385.1292152 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 0.10

Synonyms

• NAORWVQLZFUIRD-IHGKROMVSA-N

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
CHEMBL240	Q12809	HERG	95.08%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.24%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.74%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.66%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.56%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.05%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.37%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.29%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.54%	93.04%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.88%	98.33%
CHEMBL4208	P20618	Proteasome component C5	84.77%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.62%	93.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.14%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.95%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.92%	86.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.38%	83.57%

Plants that contains it

• Jacobaea gnaphalioides

Cross-Links

• PubChem: 91747009
• LOTUS: LTS0069730
• wikiData: Q105176447