5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-6H-benzo[f][1]benzofuran-2-one

Details

• Internal ID: 2d0ff1e5-566e-4bc3-945c-00e2bd9b4418
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-6H-benzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,13H,2,4-6,8H2,1,3H3
• InChI Key: BYOSLFDXLVEURJ-UHFFFAOYSA-N
• Popularity: 0 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: 2.80
• Atomic LogP (AlogP): 3.30
• 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	+	1.0000	100.00%
Caco-2	+	0.8872	88.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4760	47.60%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8662	86.62%
OATP1B3 inhibitior	+	0.9186	91.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9161	91.61%
P-glycoprotein inhibitior	-	0.8821	88.21%
P-glycoprotein substrate	-	0.8717	87.17%
CYP3A4 substrate	+	0.6029	60.29%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	+	0.5078	50.78%
CYP2C9 inhibition	-	0.9487	94.87%
CYP2C19 inhibition	+	0.6954	69.54%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	+	0.7753	77.53%
CYP2C8 inhibition	-	0.8651	86.51%
CYP inhibitory promiscuity	-	0.8149	81.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4703	47.03%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.6345	63.45%
Skin irritation	+	0.4897	48.97%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5449	54.49%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6305	63.05%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5834	58.34%
Acute Oral Toxicity (c)	III	0.7603	76.03%
Estrogen receptor binding	-	0.5579	55.79%
Androgen receptor binding	-	0.5628	56.28%
Thyroid receptor binding	-	0.5227	52.27%
Glucocorticoid receptor binding	-	0.5852	58.52%
Aromatase binding	-	0.5266	52.66%
PPAR gamma	+	0.5384	53.84%
Honey bee toxicity	-	0.8797	87.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	94.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.27%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.16%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.62%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.11%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.42%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.32%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.82%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.16%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.09%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.62%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.99%	93.03%

Plants that contains it

• Inula racemosa

Cross-Links

• PubChem: 14355373
• LOTUS: LTS0043140
• wikiData: Q104949653