3,5-Dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4,9-dione

Details

• Internal ID: 0c117672-8292-488e-b524-903cf76131f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC1CCCC2=C1C(=O)C3=C(C2=O)OC=C3C
• SMILES (Isomeric): CC1CCCC2=C1C(=O)C3=C(C2=O)OC=C3C
• InChI: InChI=1S/C14H14O3/c1-7-4-3-5-9-10(7)13(16)11-8(2)6-17-14(11)12(9)15/h6-7H,3-5H2,1-2H3
• InChI Key: YTZQYIRYJDLTJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.08
• 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	+	1.0000	100.00%
Caco-2	+	0.7624	76.24%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6416	64.16%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7954	79.54%
P-glycoprotein inhibitior	-	0.8863	88.63%
P-glycoprotein substrate	-	0.9396	93.96%
CYP3A4 substrate	+	0.5207	52.07%
CYP2C9 substrate	-	0.6145	61.45%
CYP2D6 substrate	-	0.8373	83.73%
CYP3A4 inhibition	-	0.8384	83.84%
CYP2C9 inhibition	+	0.5568	55.68%
CYP2C19 inhibition	+	0.5332	53.32%
CYP2D6 inhibition	-	0.7587	75.87%
CYP1A2 inhibition	+	0.9093	90.93%
CYP2C8 inhibition	-	0.8306	83.06%
CYP inhibitory promiscuity	+	0.6614	66.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5048	50.48%
Eye corrosion	-	0.9624	96.24%
Eye irritation	-	0.7173	71.73%
Skin irritation	-	0.6221	62.21%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6030	60.30%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.5859	58.59%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5701	57.01%
Acute Oral Toxicity (c)	III	0.4563	45.63%
Estrogen receptor binding	-	0.7542	75.42%
Androgen receptor binding	+	0.6545	65.45%
Thyroid receptor binding	-	0.7076	70.76%
Glucocorticoid receptor binding	-	0.5763	57.63%
Aromatase binding	-	0.7903	79.03%
PPAR gamma	+	0.5419	54.19%
Honey bee toxicity	-	0.9383	93.83%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	93.28%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.10%	96.38%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.89%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.00%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.99%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.13%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.72%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.27%	89.00%
CHEMBL1871	P10275	Androgen Receptor	81.05%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	80.94%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	80.24%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78066162
• LOTUS: LTS0210769
• wikiData: Q105362462