(1E,3Z,6R,7R)-6-[(E)-2-(furan-3-yl)ethenyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid

Details

• Internal ID: dbdab0db-5bd8-43c8-87d2-2b8f8b709e5f
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (1E,3Z,6R,7R)-6-[(E)-2-(furan-3-yl)ethenyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
• InChI: InChI=1S/C20H24O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,9-10,12-14,16H,1,7-8,11H2,2-3H3,(H,21,22)/b5-4-,12-9+,18-6+/t16-,20+/m1/s1
• InChI Key: RJQNVNUQHPHMIZ-XPUJEBQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.24
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.6471	64.71%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5113	51.13%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8329	83.29%
OATP1B3 inhibitior	+	0.8874	88.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.4887	48.87%
P-glycoprotein inhibitior	-	0.8346	83.46%
P-glycoprotein substrate	-	0.7619	76.19%
CYP3A4 substrate	+	0.6196	61.96%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.9046	90.46%
CYP3A4 inhibition	-	0.6464	64.64%
CYP2C9 inhibition	-	0.7766	77.66%
CYP2C19 inhibition	-	0.6944	69.44%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	+	0.6547	65.47%
CYP2C8 inhibition	+	0.5729	57.29%
CYP inhibitory promiscuity	-	0.7703	77.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.5858	58.58%
Eye corrosion	-	0.9492	94.92%
Eye irritation	-	0.9632	96.32%
Skin irritation	-	0.5426	54.26%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7846	78.46%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.4810	48.10%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7060	70.60%
Acute Oral Toxicity (c)	III	0.6135	61.35%
Estrogen receptor binding	+	0.7903	79.03%
Androgen receptor binding	-	0.5565	55.65%
Thyroid receptor binding	+	0.5144	51.44%
Glucocorticoid receptor binding	-	0.4945	49.45%
Aromatase binding	+	0.8952	89.52%
PPAR gamma	+	0.7190	71.90%
Honey bee toxicity	-	0.8726	87.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
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
CHEMBL4040	P28482	MAP kinase ERK2	97.19%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.41%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	86.11%	92.51%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.40%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.90%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.67%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.02%	94.45%
CHEMBL5028	O14672	ADAM10	80.97%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101601172
• LOTUS: LTS0016438
• wikiData: Q105237712