4,8-Dimethyl-13-methylidene-11,14-dioxatetracyclo[6.5.1.01,10.03,7]tetradec-4-en-12-one

Details

• Internal ID: 6f044e14-177c-4974-ad8e-275d6f2988cc
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 4,8-dimethyl-13-methylidene-11,14-dioxatetracyclo[6.5.1.01,10.03,7]tetradec-4-en-12-one
• InChI: InChI=1S/C15H18O3/c1-8-4-5-11-10(8)6-15-9(2)13(16)17-12(15)7-14(11,3)18-15/h4,10-12H,2,5-7H2,1,3H3
• InChI Key: DNIJEKGQVSVEIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.37
• 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	+	0.9926	99.26%
Caco-2	+	0.6870	68.70%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5924	59.24%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9554	95.54%
P-glycoprotein inhibitior	-	0.9013	90.13%
P-glycoprotein substrate	-	0.8522	85.22%
CYP3A4 substrate	+	0.6127	61.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.7463	74.63%
CYP2C9 inhibition	-	0.9437	94.37%
CYP2C19 inhibition	-	0.8449	84.49%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	+	0.5747	57.47%
CYP2C8 inhibition	-	0.7892	78.92%
CYP inhibitory promiscuity	-	0.9017	90.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5634	56.34%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.7823	78.23%
Skin irritation	-	0.5520	55.20%
Skin corrosion	-	0.8806	88.06%
Ames mutagenesis	-	0.6628	66.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4724	47.24%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6117	61.17%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7196	71.96%
Acute Oral Toxicity (c)	III	0.4087	40.87%
Estrogen receptor binding	+	0.5946	59.46%
Androgen receptor binding	+	0.5345	53.45%
Thyroid receptor binding	+	0.5517	55.17%
Glucocorticoid receptor binding	+	0.6468	64.68%
Aromatase binding	-	0.4845	48.45%
PPAR gamma	-	0.5561	55.61%
Honey bee toxicity	-	0.8259	82.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9880	98.80%

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	94.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.77%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	89.25%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.67%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.99%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL1871	P10275	Androgen Receptor	83.74%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.19%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.65%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	81.79%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	80.48%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

• Hedyosmum arborescens
• Hedyosmum orientale

Cross-Links

• PubChem: 162889089
• LOTUS: LTS0232625
• wikiData: Q104985568