3,8,16-Trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid

Details

• Internal ID: cdb050c0-fcf2-4f0f-8ae4-8307c07c9200
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 3,8,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylic acid
• InChI: InChI=1S/C20H28O4/c1-13-6-9-18-20(3,24-18)10-4-5-15(19(21)22)7-8-16-14(2)12-23-17(16)11-13/h5,11,17-18H,4,6-10,12H2,1-3H3,(H,21,22)
• InChI Key: MRNXBWBKOQQJNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.6801	68.01%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7323	73.23%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5352	53.52%
BSEP inhibitior	+	0.9059	90.59%
P-glycoprotein inhibitior	-	0.6968	69.68%
P-glycoprotein substrate	-	0.7884	78.84%
CYP3A4 substrate	+	0.6141	61.41%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.9021	90.21%
CYP3A4 inhibition	-	0.8319	83.19%
CYP2C9 inhibition	-	0.6814	68.14%
CYP2C19 inhibition	-	0.8096	80.96%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	-	0.5259	52.59%
CYP2C8 inhibition	+	0.4452	44.52%
CYP inhibitory promiscuity	-	0.9211	92.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5678	56.78%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.6572	65.72%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4683	46.83%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.7016	70.16%
skin sensitisation	-	0.7605	76.05%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4810	48.10%
Acute Oral Toxicity (c)	III	0.6129	61.29%
Estrogen receptor binding	+	0.6168	61.68%
Androgen receptor binding	+	0.5873	58.73%
Thyroid receptor binding	+	0.6291	62.91%
Glucocorticoid receptor binding	+	0.6261	62.61%
Aromatase binding	+	0.5664	56.64%
PPAR gamma	+	0.7659	76.59%
Honey bee toxicity	-	0.8715	87.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9625	96.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.90%	91.11%
CHEMBL4208	P20618	Proteasome component C5	83.81%	90.00%
CHEMBL5028	O14672	ADAM10	83.50%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.06%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.97%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.40%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.74%	93.00%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75166301
• LOTUS: LTS0026241
• wikiData: Q105170771