Artelastin

Details

• Internal ID: df90a8d8-1fac-47d3-a760-bfd9f4816bbb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 3,8,10-trihydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
• SMILES (Canonical): CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)CC=C(C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)CC=C(C)C)O)C
• InChI: InChI=1S/C30H32O6/c1-15(2)7-10-20-26(32)21(11-8-16(3)4)30-25(27(20)33)28(34)24-23(13-17(5)6)35-22-14-18(31)9-12-19(22)29(24)36-30/h7-9,12-14,23,31-33H,10-11H2,1-6H3
• InChI Key: TVPZDSSZKMMCLB-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₆
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.21988874 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 7.80

Synonyms

• 182052-05-7
• CHEMBL1969582
• SCHEMBL15676124
• DTXSID70327993
• LMPK12111538
• NSC710340
• NSC-710340
• NCI60_038825
• 6H,3-b][1]benzopyran-7-one,3,8,10-tri hydroxy-9,11-bis(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-

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	98.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.98%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.99%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.00%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.80%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.16%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.13%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.97%	99.17%
CHEMBL3194	P02766	Transthyretin	81.23%	90.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.12%	97.28%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.84%	93.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.79%	100.00%

Plants that contains it

• Artocarpus elasticus

Cross-Links

• PubChem: 399488
• LOTUS: LTS0122008
• wikiData: Q82090171