Damascenone

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	e4889d55-cf64-4bbb-9e56-3abeaeefdcd4
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
IUPAC Name	(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILES (Canonical)	CC=CC(=O)C1=C(C=CCC1(C)C)C
SMILES (Isomeric)	C/C=C/C(=O)C1=C(C=CCC1(C)C)C
InChI	InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
InChI Key	POIARNZEYGURDG-FNORWQNLSA-N
Popularity	569 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₁₈O
Molecular Weight	190.28 g/mol
Exact Mass	190.135765193 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	3.20
Atomic LogP (AlogP)	3.43
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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23726-93-4

trans-beta-Damascenone

trans-damascenone

(E)-beta-damascenone

FEMA No. 3420

(E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one

U66V25TBO0

4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-2-en-4-one

CHEBI:67251

DTXSID90885242

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	+	0.9939	99.39%
Caco-2	+	0.8789	87.89%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4840	48.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	+	0.8943	89.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5231	52.31%
P-glycoprotein inhibitior	-	0.9833	98.33%
P-glycoprotein substrate	-	0.9632	96.32%
CYP3A4 substrate	-	0.5435	54.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.8469	84.69%
CYP2C9 inhibition	-	0.7975	79.75%
CYP2C19 inhibition	-	0.7212	72.12%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.7465	74.65%
CYP2C8 inhibition	-	0.9411	94.11%
CYP inhibitory promiscuity	+	0.5121	51.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5517	55.17%
Carcinogenicity (trinary)	Non-required	0.4687	46.87%
Eye corrosion	-	0.6377	63.77%
Eye irritation	+	0.7271	72.71%
Skin irritation	+	0.8176	81.76%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6593	65.93%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5229	52.29%
skin sensitisation	+	0.9615	96.15%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5318	53.18%
Acute Oral Toxicity (c)	III	0.7885	78.85%
Estrogen receptor binding	-	0.9582	95.82%
Androgen receptor binding	-	0.7817	78.17%
Thyroid receptor binding	-	0.8097	80.97%
Glucocorticoid receptor binding	-	0.9342	93.42%
Aromatase binding	-	0.8690	86.90%
PPAR gamma	-	0.9026	90.26%
Honey bee toxicity	-	0.9608	96.08%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9483	94.83%

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	92.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.82%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.23%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.92%	89.00%

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.

Artemisia campestris subsp. variabilis

Artemisia judaica