Meruliolactone

Details

• Internal ID: 88b2367d-88a2-43df-aacd-791c6bfada40
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5,8,8-trimethyl-3,4,7,9-tetrahydroazuleno[4,5-c]furan-1-one
• InChI: InChI=1S/C15H18O2/c1-9-4-10-6-15(2,3)7-12(10)13-11(5-9)8-17-14(13)16/h4H,5-8H2,1-3H3
• InChI Key: RQMFRIGGRLUCMK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9310	93.10%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4593	45.93%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5509	55.09%
P-glycoprotein inhibitior	-	0.9437	94.37%
P-glycoprotein substrate	-	0.8920	89.20%
CYP3A4 substrate	+	0.5282	52.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.9237	92.37%
CYP2C9 inhibition	-	0.7522	75.22%
CYP2C19 inhibition	-	0.6496	64.96%
CYP2D6 inhibition	-	0.9120	91.20%
CYP1A2 inhibition	-	0.6165	61.65%
CYP2C8 inhibition	-	0.9495	94.95%
CYP inhibitory promiscuity	-	0.8335	83.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8817	88.17%
Carcinogenicity (trinary)	Non-required	0.5059	50.59%
Eye corrosion	-	0.8921	89.21%
Eye irritation	+	0.9398	93.98%
Skin irritation	-	0.6863	68.63%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4803	48.03%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.4873	48.73%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.7562	75.62%
Acute Oral Toxicity (c)	III	0.6831	68.31%
Estrogen receptor binding	-	0.8044	80.44%
Androgen receptor binding	-	0.5356	53.56%
Thyroid receptor binding	-	0.7474	74.74%
Glucocorticoid receptor binding	-	0.7919	79.19%
Aromatase binding	-	0.8923	89.23%
PPAR gamma	-	0.6931	69.31%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	96.80%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.49%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	88.93%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.91%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.17%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.04%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	80.70%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.54%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.13%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15663244
• LOTUS: LTS0024775
• wikiData: Q77568121