Onitin

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	c4f6ae94-5fcb-4af6-82e1-9af37217647d
Taxonomy	Benzenoids > Indanes > Indanones
IUPAC Name	4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
SMILES (Canonical)	CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
SMILES (Isomeric)	CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
InChI	InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3
InChI Key	IWRJCMQFEMXOML-UHFFFAOYSA-N
Popularity	8 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₀O₃
Molecular Weight	248.32 g/mol
Exact Mass	248.14124450 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	2.50
Atomic LogP (AlogP)	2.31
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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53823-02-2

4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one

4-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-Dihydro-1H-inden-1-one

1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-

2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one; 2,2,5,7-Tetramethyl-4-hydroxy-6-(2-hydroxyethyl)indanone

CHEMBL261243

SCHEMBL16489156

DTXSID20202105

AKOS022663882

4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethylindanone

There are more than 10 synonyms. If you wish to see them all click here.

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	+	1.0000	100.00%
Caco-2	+	0.9313	93.13%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8298	82.98%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.7279	72.79%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6814	68.14%
BSEP inhibitior	-	0.8836	88.36%
P-glycoprotein inhibitior	-	0.9102	91.02%
P-glycoprotein substrate	-	0.8545	85.45%
CYP3A4 substrate	+	0.5204	52.04%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7859	78.59%
CYP3A4 inhibition	-	0.7416	74.16%
CYP2C9 inhibition	-	0.7350	73.50%
CYP2C19 inhibition	-	0.9085	90.85%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	+	0.8192	81.92%
CYP2C8 inhibition	-	0.7771	77.71%
CYP inhibitory promiscuity	-	0.7806	78.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5975	59.75%
Eye corrosion	-	0.9894	98.94%
Eye irritation	+	0.9885	98.85%
Skin irritation	-	0.6160	61.60%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5652	56.52%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.6879	68.79%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4494	44.94%
Acute Oral Toxicity (c)	III	0.7257	72.57%
Estrogen receptor binding	-	0.7037	70.37%
Androgen receptor binding	-	0.5186	51.86%
Thyroid receptor binding	-	0.6249	62.49%
Glucocorticoid receptor binding	+	0.5511	55.11%
Aromatase binding	-	0.7840	78.40%
PPAR gamma	-	0.7519	75.19%
Honey bee toxicity	-	0.9159	91.59%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9167	91.67%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.92%	94.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	88.83%	80.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL240	Q12809	HERG	85.52%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.32%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.55%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.38%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.30%	85.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.15%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.63%	94.00%

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.