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

Details

• Internal ID: 16236219-c6af-4b44-891a-98d2257225f1
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
• InChI: InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,10-5-4-6-17(14)19(22)23)11-9-16-12-18(21)24-13-16/h4-6,12,15H,1,7-11,13H2,2-3H3,(H,22,23)/b5-4-,17-6+/t15-,20+/m1/s1
• InChI Key: CATZMOCHWKLNEK-YXELQZNGSA-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: 4.10
• 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	+	0.5143	51.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7225	72.25%
OATP2B1 inhibitior	-	0.8638	86.38%
OATP1B1 inhibitior	+	0.8572	85.72%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5021	50.21%
BSEP inhibitior	-	0.5898	58.98%
P-glycoprotein inhibitior	-	0.6347	63.47%
P-glycoprotein substrate	-	0.6316	63.16%
CYP3A4 substrate	+	0.6221	62.21%
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	+	0.4927	49.27%
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	-	0.9372	93.72%
Skin irritation	+	0.5129	51.29%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7209	72.09%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7363	73.63%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6423	64.23%
Acute Oral Toxicity (c)	III	0.6886	68.86%
Estrogen receptor binding	+	0.6858	68.58%
Androgen receptor binding	-	0.4847	48.47%
Thyroid receptor binding	-	0.5886	58.86%
Glucocorticoid receptor binding	+	0.6576	65.76%
Aromatase binding	+	0.8447	84.47%
PPAR gamma	+	0.6556	65.56%
Honey bee toxicity	-	0.8530	85.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.03%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.55%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.38%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.73%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.23%	89.00%

Plants that contains it

• Pulicaria angustifolia

Cross-Links

• PubChem: 100980008
• LOTUS: LTS0194421
• wikiData: Q104951915