5-methyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione

Details

• Internal ID: 4dd14347-8da8-40c4-8626-7aeaccb728a4
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-methyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
• InChI: InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h7,10,13H,2-6H2,1H3
• InChI Key: ZNJCOKLSWJWJJU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 3
• 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	+	0.9958	99.58%
Caco-2	+	0.7814	78.14%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5877	58.77%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8964	89.64%
P-glycoprotein inhibitior	-	0.8903	89.03%
P-glycoprotein substrate	-	0.8551	85.51%
CYP3A4 substrate	+	0.5130	51.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8968	89.68%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.9017	90.17%
CYP2C19 inhibition	-	0.7327	73.27%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	+	0.7886	78.86%
CYP2C8 inhibition	-	0.8216	82.16%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5997	59.97%
Eye corrosion	-	0.9164	91.64%
Eye irritation	+	0.6525	65.25%
Skin irritation	+	0.5111	51.11%
Skin corrosion	-	0.8995	89.95%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5973	59.73%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	-	0.6314	63.14%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7021	70.21%
Acute Oral Toxicity (c)	III	0.5800	58.00%
Estrogen receptor binding	-	0.5148	51.48%
Androgen receptor binding	-	0.5148	51.48%
Thyroid receptor binding	-	0.7381	73.81%
Glucocorticoid receptor binding	+	0.6140	61.40%
Aromatase binding	-	0.7580	75.80%
PPAR gamma	-	0.6484	64.84%
Honey bee toxicity	-	0.7003	70.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9941	99.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.93%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	86.66%	95.55%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.98%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	84.00%	97.79%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.84%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.71%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.59%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	80.55%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.13%	85.14%

Plants that contains it

• Mikania mendocina

Cross-Links

• PubChem: 162872972
• LOTUS: LTS0138780
• wikiData: Q105380087