Curcumenone

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	d7b3fa2d-0821-4202-a80f-a06ff7081da4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
SMILES (Canonical)	CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
SMILES (Isomeric)	CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C
InChI	InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3
InChI Key	HUZJLWLCLJEXEL-UHFFFAOYSA-N
Popularity	8 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₂
Molecular Weight	234.33 g/mol
Exact Mass	234.161979940 g/mol
Topological Polar Surface Area (TPSA)	34.10 Å²
XlogP	2.40
Atomic LogP (AlogP)	3.31
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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100347-96-4

1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

(1S,6beta)-1beta-Methyl-4-(1-methylethylidene)-7beta-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one

(1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

HUZJLWLCLJEXEL-UHFFFAOYSA-N

(1S,6R,7R)-1-Methyl-7-(3-oxobutyl)-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one

Bicyclo[4.1.0]heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, [1S-(1.alpha.,6.alpha.,7.alpha.)]-

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	+	0.9946	99.46%
Caco-2	+	0.8223	82.23%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6935	69.35%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8182	81.82%
P-glycoprotein inhibitior	-	0.8555	85.55%
P-glycoprotein substrate	-	0.8380	83.80%
CYP3A4 substrate	+	0.5515	55.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8740	87.40%
CYP2C9 inhibition	-	0.8325	83.25%
CYP2C19 inhibition	-	0.7923	79.23%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.7609	76.09%
CYP2C8 inhibition	-	0.9493	94.93%
CYP inhibitory promiscuity	-	0.8690	86.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5885	58.85%
Eye corrosion	-	0.9684	96.84%
Eye irritation	+	0.8102	81.02%
Skin irritation	+	0.5784	57.84%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6472	64.72%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5462	54.62%
skin sensitisation	+	0.7989	79.89%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6544	65.44%
Acute Oral Toxicity (c)	III	0.5665	56.65%
Estrogen receptor binding	-	0.8027	80.27%
Androgen receptor binding	-	0.6374	63.74%
Thyroid receptor binding	-	0.6716	67.16%
Glucocorticoid receptor binding	-	0.7802	78.02%
Aromatase binding	-	0.9158	91.58%
PPAR gamma	-	0.8404	84.04%
Honey bee toxicity	-	0.8878	88.78%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9848	98.48%

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
CHEMBL4040	P28482	MAP kinase ERK2	96.02%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.49%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.77%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.24%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.45%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	83.14%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.77%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.26%	85.30%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.14%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.03%	100.00%

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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