(6Z,9Z)-10-[(1R,3R,4R,6R,7S)-6-chloro-3-ethyl-2-oxabicyclo[2.2.1]heptan-7-yl]deca-6,9-dienoic acid

Details

• Internal ID: eb7217b1-48bb-4a14-aea9-df923909c2a1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (6Z,9Z)-10-[(1R,3R,4R,6R,7S)-6-chloro-3-ethyl-2-oxabicyclo[2.2.1]heptan-7-yl]deca-6,9-dienoic acid
• InChI: InChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15+,16+,18+/m0/s1
• InChI Key: LTXCZILODOWVKG-FKNYFFJBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇ClO₃
• Molecular Weight: 326.90 g/mol
• Exact Mass: 326.1648724 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.5588	55.88%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6165	61.65%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.7008	70.08%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5610	56.10%
P-glycoprotein inhibitior	-	0.7192	71.92%
P-glycoprotein substrate	-	0.8098	80.98%
CYP3A4 substrate	+	0.5659	56.59%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.8880	88.80%
CYP2C9 inhibition	-	0.7831	78.31%
CYP2C19 inhibition	-	0.7486	74.86%
CYP2D6 inhibition	-	0.9102	91.02%
CYP1A2 inhibition	-	0.8040	80.40%
CYP2C8 inhibition	-	0.7085	70.85%
CYP inhibitory promiscuity	-	0.8956	89.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7769	77.69%
Carcinogenicity (trinary)	Non-required	0.5718	57.18%
Eye corrosion	-	0.9361	93.61%
Eye irritation	-	0.8939	89.39%
Skin irritation	-	0.6964	69.64%
Skin corrosion	-	0.8548	85.48%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7711	77.11%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.6478	64.78%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6586	65.86%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8468	84.68%
Acute Oral Toxicity (c)	III	0.6669	66.69%
Estrogen receptor binding	+	0.7241	72.41%
Androgen receptor binding	-	0.8023	80.23%
Thyroid receptor binding	+	0.5746	57.46%
Glucocorticoid receptor binding	+	0.6604	66.04%
Aromatase binding	-	0.5802	58.02%
PPAR gamma	+	0.5657	56.57%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9046	90.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.17%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	88.39%	97.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.29%	92.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.20%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.91%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	80.90%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11347986
• LOTUS: LTS0041167
• wikiData: Q105157247