2-(2-methyl-6-oxohept-2-enyl)-4-(4-methylpent-3-enyl)-2H-furan-5-one

Details

• Internal ID: 9255ba3a-b709-40a6-9221-243eb779c9e0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2-(2-methyl-6-oxohept-2-enyl)-4-(4-methylpent-3-enyl)-2H-furan-5-one
• SMILES (Canonical): CC(=CCCC1=CC(OC1=O)CC(=CCCC(=O)C)C)C
• SMILES (Isomeric): CC(=CCCC1=CC(OC1=O)CC(=CCCC(=O)C)C)C
• InChI: InChI=1S/C18H26O3/c1-13(2)7-5-10-16-12-17(21-18(16)20)11-14(3)8-6-9-15(4)19/h7-8,12,17H,5-6,9-11H2,1-4H3
• InChI Key: HPYAKDUQYJHSJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7234	72.34%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8647	86.47%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6816	68.16%
P-glycoprotein inhibitior	-	0.7603	76.03%
P-glycoprotein substrate	-	0.8283	82.83%
CYP3A4 substrate	+	0.5192	51.92%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.9004	90.04%
CYP3A4 inhibition	-	0.7998	79.98%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.7154	71.54%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.6121	61.21%
CYP2C8 inhibition	-	0.8640	86.40%
CYP inhibitory promiscuity	-	0.8396	83.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6585	65.85%
Eye corrosion	-	0.9422	94.22%
Eye irritation	-	0.6196	61.96%
Skin irritation	+	0.5477	54.77%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6052	60.52%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6484	64.84%
skin sensitisation	-	0.5838	58.38%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5232	52.32%
Acute Oral Toxicity (c)	III	0.6676	66.76%
Estrogen receptor binding	-	0.8563	85.63%
Androgen receptor binding	-	0.7742	77.42%
Thyroid receptor binding	-	0.6600	66.00%
Glucocorticoid receptor binding	-	0.6093	60.93%
Aromatase binding	-	0.7019	70.19%
PPAR gamma	-	0.5438	54.38%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9882	98.82%

Targets

Proven Targets:

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	94.67%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.67%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 75597491
• LOTUS: LTS0105282
• wikiData: Q105152327