Halleron

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	d917b5c8-a1d0-492f-803c-6d8935de176d
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name	2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
SMILES (Canonical)	CC(=O)OCCC1(C=CC(=O)C=C1)O
SMILES (Isomeric)	CC(=O)OCCC1(C=CC(=O)C=C1)O
InChI	InChI=1S/C10H12O4/c1-8(11)14-7-6-10(13)4-2-9(12)3-5-10/h2-5,13H,6-7H2,1H3
InChI Key	OLSBSHYYMNUCIK-UHFFFAOYSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₂O₄
Molecular Weight	196.20 g/mol
Exact Mass	196.07355886 g/mol
Topological Polar Surface Area (TPSA)	63.60 Å²
XlogP	0.10
Atomic LogP (AlogP)	0.37
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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OLSBSHYYMNUCIK-UHFFFAOYSA-

InChI=1/C10H12O4/c1-8(11)14-7-6-10(13)4-2-9(12)3-5-10/h2-5,13H,6-7H2,1H3

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 (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.5376	53.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9007	90.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7840	78.40%
P-glycoprotein inhibitior	-	0.9787	97.87%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.5365	53.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8937	89.37%
CYP3A4 inhibition	-	0.8695	86.95%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.9204	92.04%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.9327	93.27%
CYP2C8 inhibition	-	0.9258	92.58%
CYP inhibitory promiscuity	-	0.9793	97.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6590	65.90%
Eye corrosion	-	0.9497	94.97%
Eye irritation	+	0.9624	96.24%
Skin irritation	-	0.5508	55.08%
Skin corrosion	-	0.9110	91.10%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9145	91.45%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.7373	73.73%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6438	64.38%
Acute Oral Toxicity (c)	III	0.6748	67.48%
Estrogen receptor binding	+	0.5324	53.24%
Androgen receptor binding	-	0.6264	62.64%
Thyroid receptor binding	-	0.8252	82.52%
Glucocorticoid receptor binding	-	0.6015	60.15%
Aromatase binding	-	0.7453	74.53%
PPAR gamma	-	0.8339	83.39%
Honey bee toxicity	-	0.9590	95.90%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6750	67.50%
Fish aquatic toxicity	+	0.7342	73.42%

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.37%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.85%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.35%	98.59%

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.