6,9-Dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2-one

Details

• Internal ID: 8ef70d37-dbb2-4885-86dc-0dea29016140
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2-one
• InChI: InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12,14H,3-4,7H2,1-2H3
• InChI Key: GTSCJRHAZCEOEN-UHFFFAOYSA-N
• Popularity: 0 references 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: 1.80
• Atomic LogP (AlogP): 3.08
• 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	+	0.9975	99.75%
Caco-2	+	0.8624	86.24%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.3696	36.96%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9404	94.04%
P-glycoprotein inhibitior	-	0.8731	87.31%
P-glycoprotein substrate	-	0.9090	90.90%
CYP3A4 substrate	+	0.5276	52.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.9253	92.53%
CYP2C19 inhibition	-	0.7575	75.75%
CYP2D6 inhibition	-	0.8887	88.87%
CYP1A2 inhibition	+	0.7996	79.96%
CYP2C8 inhibition	-	0.8875	88.75%
CYP inhibitory promiscuity	-	0.8005	80.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5208	52.08%
Eye corrosion	-	0.8415	84.15%
Eye irritation	-	0.5373	53.73%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8945	89.45%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3718	37.18%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.6054	60.54%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4699	46.99%
Acute Oral Toxicity (c)	III	0.5732	57.32%
Estrogen receptor binding	-	0.6664	66.64%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6062	60.62%
Glucocorticoid receptor binding	-	0.6566	65.66%
Aromatase binding	-	0.7770	77.70%
PPAR gamma	-	0.6584	65.84%
Honey bee toxicity	-	0.9198	91.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9658	96.58%

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	92.30%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.16%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.00%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.54%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.21%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.64%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.11%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.93%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.11%	98.95%

Plants that contains it

• Artemisia myriantha

Cross-Links

• PubChem: 73819175
• LOTUS: LTS0163960
• wikiData: Q105019397