9-Methyl-3,6-dimethylidene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Details

• Internal ID: 144c2f68-ab1a-448b-924a-557ecea3c8ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: 9-methyl-3,6-dimethylidene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
• InChI: InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,12-14H,1,3-5H2,2H3
• InChI Key: LNUVDNOMSJMTDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.20
• 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	+	0.9948	99.48%
Caco-2	+	0.5464	54.64%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6144	61.44%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8851	88.51%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9469	94.69%
P-glycoprotein inhibitior	-	0.8587	85.87%
P-glycoprotein substrate	-	0.8499	84.99%
CYP3A4 substrate	+	0.5137	51.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8968	89.68%
CYP3A4 inhibition	-	0.9159	91.59%
CYP2C9 inhibition	-	0.8957	89.57%
CYP2C19 inhibition	-	0.7748	77.48%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	+	0.6160	61.60%
CYP2C8 inhibition	-	0.7501	75.01%
CYP inhibitory promiscuity	-	0.8373	83.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5147	51.47%
Eye corrosion	-	0.5962	59.62%
Eye irritation	+	0.6016	60.16%
Skin irritation	-	0.5147	51.47%
Skin corrosion	-	0.7742	77.42%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3736	37.36%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.9158	91.58%
skin sensitisation	+	0.5124	51.24%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5784	57.84%
Acute Oral Toxicity (c)	III	0.5372	53.72%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6701	67.01%
Thyroid receptor binding	-	0.6138	61.38%
Glucocorticoid receptor binding	-	0.6259	62.59%
Aromatase binding	-	0.7823	78.23%
PPAR gamma	-	0.7696	76.96%
Honey bee toxicity	-	0.8366	83.66%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9230	92.30%

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	92.62%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.86%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.53%	99.23%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.61%	91.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.47%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.69%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.57%	96.43%

Plants that contains it

• Stevia alpina

Cross-Links

• PubChem: 14355830
• LOTUS: LTS0006381
• wikiData: Q105154512