Malleilactone

Details

• Internal ID: d9c413d5-069e-4237-bc4b-556280ca65e4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: (E)-1-(2-hydroxy-5-propanoylfuran-3-yl)-2-methyldec-2-en-1-one
• SMILES (Canonical): CCCCCCCC=C(C)C(=O)C1=C(OC(=C1)C(=O)CC)O
• SMILES (Isomeric): CCCCCCC/C=C(\C)/C(=O)C1=C(OC(=C1)C(=O)CC)O
• InChI: InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,21H,4-10H2,1-3H3/b13-11+
• InChI Key: SKPVUUSHXUNFAN-ACCUITESSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.07
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.8023	80.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7597	75.97%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8257	82.57%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7916	79.16%
P-glycoprotein inhibitior	-	0.7754	77.54%
P-glycoprotein substrate	-	0.7506	75.06%
CYP3A4 substrate	-	0.5265	52.65%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	+	0.5129	51.29%
CYP2C9 inhibition	-	0.7540	75.40%
CYP2C19 inhibition	+	0.7154	71.54%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	+	0.7232	72.32%
CYP2C8 inhibition	+	0.5246	52.46%
CYP inhibitory promiscuity	-	0.7933	79.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5959	59.59%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3795	37.95%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.7454	74.54%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5164	51.64%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8133	81.33%
Acute Oral Toxicity (c)	III	0.4853	48.53%
Estrogen receptor binding	-	0.5452	54.52%
Androgen receptor binding	+	0.6093	60.93%
Thyroid receptor binding	-	0.6265	62.65%
Glucocorticoid receptor binding	+	0.5726	57.26%
Aromatase binding	-	0.6125	61.25%
PPAR gamma	+	0.8452	84.52%
Honey bee toxicity	-	0.9490	94.90%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.8068	80.68%
Fish aquatic toxicity	+	0.9964	99.64%

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	98.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.41%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.20%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.65%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	93.35%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	88.07%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.46%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.04%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.03%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.68%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.30%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136229184
• LOTUS: LTS0136690
• wikiData: Q77516259