(6beta,8betaOH)-6,8-Dihydroxy-7(11)-eremophilen-12,8-olide

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	8fb30439-eb75-42b3-b2cf-c345d78e7eb9
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name	4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILES (Canonical)	CC1CCCC2C1(C(C3=C(C(=O)OC3(C2)O)C)O)C
SMILES (Isomeric)	CC1CCCC2C1(C(C3=C(C(=O)OC3(C2)O)C)O)C
InChI	InChI=1S/C15H22O4/c1-8-5-4-6-10-7-15(18)11(9(2)13(17)19-15)12(16)14(8,10)3/h8,10,12,16,18H,4-7H2,1-3H3
InChI Key	HOZOKRDCQVUMIA-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₄
Molecular Weight	266.33 g/mol
Exact Mass	266.15180918 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	1.80

Synonyms

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6beta,8beta-Dihydroxyeremophilenolide

6beta,8beta-Dihydroxyeremophil-7(11)-en-12,8alpha-olide

CHEBI:174497

4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-2-one

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.25%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.94%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.65%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.72%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.16%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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