6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid

Details

• Internal ID: 1ea6debd-7521-4513-9edf-31ec01c5f280
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
• InChI: InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,11-5-4-6-17(14)18(21)22)12-9-16-10-13-24-19(16)23/h4-6,10,15H,1,7-9,11-13H2,2-3H3,(H,21,22)
• InChI Key: ONFWNHLCKGVKGW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.20
• H-Bond Acceptor: 3
• 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	+	0.9646	96.46%
Caco-2	-	0.5137	51.37%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7225	72.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5021	50.21%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6439	64.39%
P-glycoprotein substrate	-	0.6885	68.85%
CYP3A4 substrate	+	0.6157	61.57%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.9164	91.64%
CYP3A4 inhibition	-	0.7142	71.42%
CYP2C9 inhibition	-	0.8074	80.74%
CYP2C19 inhibition	-	0.8613	86.13%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.5123	51.23%
CYP2C8 inhibition	-	0.5623	56.23%
CYP inhibitory promiscuity	-	0.9016	90.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6502	65.02%
Eye corrosion	-	0.9621	96.21%
Eye irritation	-	0.9470	94.70%
Skin irritation	+	0.5129	51.29%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3789	37.89%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5056	50.56%
skin sensitisation	-	0.7363	73.63%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5548	55.48%
Acute Oral Toxicity (c)	III	0.6886	68.86%
Estrogen receptor binding	+	0.5998	59.98%
Androgen receptor binding	-	0.5308	53.08%
Thyroid receptor binding	-	0.5179	51.79%
Glucocorticoid receptor binding	+	0.6584	65.84%
Aromatase binding	+	0.7596	75.96%
PPAR gamma	+	0.5568	55.68%
Honey bee toxicity	-	0.8822	88.22%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.93%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.95%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.54%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.75%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.99%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.39%	91.19%

Plants that contains it

• Croton megistocarpus
• Pulicaria angustifolia
• Pulicaria glutinosa

Cross-Links

• PubChem: 16681755
• LOTUS: LTS0137961
• wikiData: Q105194660