Aristoloterpenate III

Details

• Internal ID: 961e5437-738a-48af-baa0-b157248ed433
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Aristolochic acids and derivatives
• IUPAC Name: [(1R,2E,6Z,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
• SMILES (Canonical): CC1=CCCC(=CC(CC(=CCC1)C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)C=O
• SMILES (Isomeric): C/C/1=C/CC/C(=C\[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O
• InChI: InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8-,20-9+,21-14+/t22-/m1/s1
• InChI Key: CNCKKGCRDGSHDH-YXHFDZPFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₁NO₈
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.20496695 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 6.40

Synonyms

• (-)-Aristoloterpenate III

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.61%	95.56%
CHEMBL240	Q12809	HERG	98.24%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.62%	86.33%
CHEMBL2535	P11166	Glucose transporter	95.87%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.71%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.30%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.42%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.95%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.24%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.01%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.96%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.62%	95.89%
CHEMBL5028	O14672	ADAM10	85.10%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.47%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.65%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.27%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.64%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.09%	94.00%

Plants that contains it

• Aristolochia kaempferi
• Aristolochia mollissima

Cross-Links

• PubChem: 163184387
• LOTUS: LTS0178569
• wikiData: Q104965604