(-)-leptothalenone A

Details

• Internal ID: ddbf533e-2a75-4574-8906-62efc977b850
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4R)-4,8-dihydroxy-7-[(1R)-1-hydroxyethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC(C1=C(C=C2C(CCC(=O)C2=C1O)O)OC)O
• SMILES (Isomeric): C[C@H](C1=C(C=C2[C@@H](CCC(=O)C2=C1O)O)OC)O
• InChI: InChI=1S/C13H16O5/c1-6(14)11-10(18-2)5-7-8(15)3-4-9(16)12(7)13(11)17/h5-6,8,14-15,17H,3-4H2,1-2H3/t6-,8-/m1/s1
• InChI Key: IFLJDWXLZKLDFI-HTRCEHHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.60

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.02%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.99%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.41%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.60%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.48%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.83%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	88.81%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.51%	98.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.92%	99.18%
CHEMBL4208	P20618	Proteasome component C5	82.50%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.75%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.18%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.91%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.82%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.35%	96.21%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.29%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590611
• LOTUS: LTS0132480
• wikiData: Q105112238