(1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid

Details

• Internal ID: 820bdf1d-dc44-4893-a060-79b7d9c16918
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (1E,3Z,6R,7R)-6-(2-carboxyethyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
• InChI: InChI=1S/C17H24O4/c1-12-7-8-13(2)17(3,11-9-15(18)19)10-5-4-6-14(12)16(20)21/h4-6,13H,1,7-11H2,2-3H3,(H,18,19)(H,20,21)/b5-4-,14-6+/t13-,17+/m1/s1
• InChI Key: REJAAYKOPDSYHA-CGYOTGJGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9592	95.92%
Caco-2	+	0.6447	64.47%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7591	75.91%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8679	86.79%
OATP1B3 inhibitior	+	0.9000	90.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7091	70.91%
BSEP inhibitior	-	0.6096	60.96%
P-glycoprotein inhibitior	-	0.9279	92.79%
P-glycoprotein substrate	-	0.8088	80.88%
CYP3A4 substrate	+	0.5401	54.01%
CYP2C9 substrate	-	0.7717	77.17%
CYP2D6 substrate	-	0.9175	91.75%
CYP3A4 inhibition	-	0.7895	78.95%
CYP2C9 inhibition	-	0.9177	91.77%
CYP2C19 inhibition	-	0.9356	93.56%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.7861	78.61%
CYP2C8 inhibition	-	0.6960	69.60%
CYP inhibitory promiscuity	-	0.9593	95.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.7098	70.98%
Eye corrosion	-	0.9617	96.17%
Eye irritation	-	0.8623	86.23%
Skin irritation	-	0.6283	62.83%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3594	35.94%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6140	61.40%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8713	87.13%
Acute Oral Toxicity (c)	III	0.6465	64.65%
Estrogen receptor binding	-	0.5987	59.87%
Androgen receptor binding	-	0.7268	72.68%
Thyroid receptor binding	-	0.5204	52.04%
Glucocorticoid receptor binding	+	0.6869	68.69%
Aromatase binding	+	0.7168	71.68%
PPAR gamma	+	0.6633	66.33%
Honey bee toxicity	-	0.9302	93.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
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	97.76%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.17%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.38%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.52%	89.05%
CHEMBL221	P23219	Cyclooxygenase-1	82.49%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.89%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.50%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.74%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.66%	100.00%

Plants that contains it

• Grangea maderaspatana

Cross-Links

• PubChem: 100980007
• LOTUS: LTS0262065
• wikiData: Q105234903