Lactarioline A

Details

• Internal ID: 927d223b-978a-4647-a0d1-30635d383c85
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone
• SMILES (Canonical): CC1=C2C=CC(=C2C=C(C=C1)C(=O)C)COC
• SMILES (Isomeric): CC1=C2C=CC(=C2C=C(C=C1)C(=O)C)COC
• InChI: InChI=1S/C15H16O2/c1-10-4-5-12(11(2)16)8-15-13(9-17-3)6-7-14(10)15/h4-8H,9H2,1-3H3
• InChI Key: XMVSZAGPTIAGPO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9600	96.00%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5822	58.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9492	94.92%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9314	93.14%
P-glycoprotein substrate	-	0.6811	68.11%
CYP3A4 substrate	-	0.5236	52.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7740	77.40%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.8453	84.53%
CYP2C19 inhibition	-	0.7513	75.13%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	+	0.6906	69.06%
CYP2C8 inhibition	+	0.7976	79.76%
CYP inhibitory promiscuity	-	0.8235	82.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7110	71.10%
Carcinogenicity (trinary)	Non-required	0.5796	57.96%
Eye corrosion	-	0.7519	75.19%
Eye irritation	+	0.8924	89.24%
Skin irritation	-	0.7146	71.46%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3616	36.16%
Micronuclear	-	0.8065	80.65%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	+	0.7139	71.39%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4527	45.27%
Acute Oral Toxicity (c)	III	0.6105	61.05%
Estrogen receptor binding	+	0.6693	66.93%
Androgen receptor binding	-	0.6028	60.28%
Thyroid receptor binding	-	0.6170	61.70%
Glucocorticoid receptor binding	+	0.6466	64.66%
Aromatase binding	+	0.6985	69.85%
PPAR gamma	-	0.8163	81.63%
Honey bee toxicity	-	0.9379	93.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7152	71.52%
Fish aquatic toxicity	+	0.6410	64.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.94%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.73%	96.95%
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL4208	P20618	Proteasome component C5	91.87%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.38%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.26%	91.11%
CHEMBL260	Q16539	MAP kinase p38 alpha	88.58%	97.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.50%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.33%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.41%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL2535	P11166	Glucose transporter	82.88%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	82.75%	91.19%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.50%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	81.17%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.55%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46844469
• LOTUS: LTS0268663
• wikiData: Q77483812