Armillyl orsellinate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	dc15d47a-3085-45b7-96db-929e57eff0bb
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues
IUPAC Name	[4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES (Canonical)	CC1=CC(=CC(=C1C(=O)OC2CC3(C2=C(C(C4C3CC(C4)(C)C)O)CO)C)O)O
SMILES (Isomeric)	CC1=CC(=CC(=C1C(=O)OC2CC3(C2=C(C(C4C3CC(C4)(C)C)O)CO)C)O)O
InChI	InChI=1S/C23H30O6/c1-11-5-12(25)6-16(26)18(11)21(28)29-17-9-23(4)15-8-22(2,3)7-13(15)20(27)14(10-24)19(17)23/h5-6,13,15,17,20,24-27H,7-10H2,1-4H3
InChI Key	WGPPXYYHVRWVLO-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₃₀O₆
Molecular Weight	402.50 g/mol
Exact Mass	402.20423867 g/mol
Topological Polar Surface Area (TPSA)	107.00 Å²
XlogP	3.50

Synonyms

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CHEBI:175217

[4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.97%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.02%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.83%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.37%	94.00%
CHEMBL4208	P20618	Proteasome component C5	85.13%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.66%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.05%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.50%	93.10%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.74%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.01%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.75%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.49%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.35%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.00%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.59%	95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.