Ixoric acid

Details

• Internal ID: 0af97ba1-eb21-4a40-b50e-468edd5773bd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (8Z,10Z,12Z,14E)-octadeca-8,10,12,14-tetraenoic acid
• SMILES (Canonical): CCCC=CC=CC=CC=CCCCCCCC(=O)O
• SMILES (Isomeric): CCC/C=C/C=C\C=C/C=C\CCCCCCC(=O)O
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-11H,2-3,12-17H2,1H3,(H,19,20)/b5-4+,7-6-,9-8-,11-10-
• InChI Key: FCQPVKRMQXBSAO-GGBIPKAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

• 8Z,10Z,12Z,14E-octadecatetraenoic acid
• LMFA02000296
• Q54914843

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.6504	65.04%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.6593	65.93%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.7791	77.91%
OATP1B3 inhibitior	-	0.3398	33.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5812	58.12%
P-glycoprotein inhibitior	-	0.8052	80.52%
P-glycoprotein substrate	-	0.9508	95.08%
CYP3A4 substrate	-	0.6527	65.27%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.9420	94.20%
CYP2C9 inhibition	-	0.8602	86.02%
CYP2C19 inhibition	-	0.9434	94.34%
CYP2D6 inhibition	-	0.9564	95.64%
CYP1A2 inhibition	+	0.7917	79.17%
CYP2C8 inhibition	-	0.9288	92.88%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6535	65.35%
Carcinogenicity (trinary)	Non-required	0.6276	62.76%
Eye corrosion	+	0.9420	94.20%
Eye irritation	+	0.6734	67.34%
Skin irritation	+	0.8022	80.22%
Skin corrosion	+	0.5538	55.38%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4916	49.16%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8343	83.43%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7582	75.82%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6682	66.82%
Acute Oral Toxicity (c)	IV	0.5506	55.06%
Estrogen receptor binding	+	0.6674	66.74%
Androgen receptor binding	-	0.8067	80.67%
Thyroid receptor binding	+	0.5375	53.75%
Glucocorticoid receptor binding	-	0.5757	57.57%
Aromatase binding	+	0.6032	60.32%
PPAR gamma	+	0.8137	81.37%
Honey bee toxicity	-	0.9883	98.83%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9045	90.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.41%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	89.33%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.77%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.12%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.25%	96.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.44%	92.26%

Plants that contains it

• Ixora chinensis

Cross-Links

• PubChem: 14583652
• LOTUS: LTS0215913
• wikiData: Q54914843