(3R,4R)-3-[(1Z)-buta-1,3-dienyl]-4-[(E)-hept-5-en-1,3-diynyl]hexane-2,5-dione

Details

• Internal ID: 745600a2-31ca-4e8e-8c31-b73762e01db6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (3R,4R)-3-[(1Z)-buta-1,3-dienyl]-4-[(E)-hept-5-en-1,3-diynyl]hexane-2,5-dione
• InChI: InChI=1S/C17H18O2/c1-5-7-9-10-11-13-17(15(4)19)16(14(3)18)12-8-6-2/h5-8,12,16-17H,2H2,1,3-4H3/b7-5+,12-8-/t16-,17+/m0/s1
• InChI Key: QFJBBVADGQMYNI-BDFWXPGRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₂
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	-	0.6376	63.76%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6433	64.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5974	59.74%
P-glycoprotein inhibitior	-	0.8368	83.68%
P-glycoprotein substrate	-	0.8810	88.10%
CYP3A4 substrate	+	0.5153	51.53%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.7406	74.06%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.8290	82.90%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8226	82.26%
CYP2C8 inhibition	-	0.8974	89.74%
CYP inhibitory promiscuity	-	0.8381	83.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6530	65.30%
Carcinogenicity (trinary)	Non-required	0.6289	62.89%
Eye corrosion	+	0.9707	97.07%
Eye irritation	-	0.8228	82.28%
Skin irritation	+	0.8366	83.66%
Skin corrosion	+	0.8510	85.10%
Ames mutagenesis	+	0.5163	51.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4389	43.89%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	+	0.9088	90.88%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7190	71.90%
Acute Oral Toxicity (c)	III	0.5440	54.40%
Estrogen receptor binding	-	0.6042	60.42%
Androgen receptor binding	-	0.8225	82.25%
Thyroid receptor binding	-	0.5790	57.90%
Glucocorticoid receptor binding	-	0.5601	56.01%
Aromatase binding	-	0.6267	62.67%
PPAR gamma	-	0.6631	66.31%
Honey bee toxicity	+	0.5391	53.91%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7322	73.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.03%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.45%	91.11%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 162908944
• LOTUS: LTS0014056
• wikiData: Q105219582