6,7-Dimethyl-10-methylidene-6-[2-(3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid

Details

• Internal ID: b1bb3074-8b39-4564-9560-bd0b48ea82e4
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 6,7-dimethyl-10-methylidene-6-[2-(3-oxo-2,6-dioxabicyclo[3.1.0]hexan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
• InChI: InChI=1S/C20H26O5/c1-12-7-8-13(2)20(3,10-5-4-6-14(12)17(21)22)11-9-15-16-19(24-16)25-18(15)23/h4-6,13,15-16,19H,1,7-11H2,2-3H3,(H,21,22)
• InChI Key: XZBNCYSAGYQCEW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9362	93.62%
Caco-2	+	0.5427	54.27%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7534	75.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6021	60.21%
BSEP inhibitior	-	0.6069	60.69%
P-glycoprotein inhibitior	-	0.7344	73.44%
P-glycoprotein substrate	-	0.6649	66.49%
CYP3A4 substrate	+	0.6159	61.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8947	89.47%
CYP3A4 inhibition	-	0.6548	65.48%
CYP2C9 inhibition	-	0.8521	85.21%
CYP2C19 inhibition	-	0.8863	88.63%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.5739	57.39%
CYP inhibitory promiscuity	-	0.9148	91.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5708	57.08%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9643	96.43%
Skin irritation	+	0.5239	52.39%
Skin corrosion	-	0.8649	86.49%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6457	64.57%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6306	63.06%
skin sensitisation	-	0.7658	76.58%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6764	67.64%
Acute Oral Toxicity (c)	III	0.3943	39.43%
Estrogen receptor binding	+	0.6888	68.88%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5137	51.37%
Glucocorticoid receptor binding	+	0.6074	60.74%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	+	0.5893	58.93%
Honey bee toxicity	-	0.8691	86.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.79%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.84%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.71%	99.23%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.09%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.19%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.82%	94.42%

Plants that contains it

• Pulicaria angustifolia

Cross-Links

• PubChem: 162855575
• LOTUS: LTS0132745
• wikiData: Q105344808