calcium;(9E,12E,15E)-octadeca-9,12,15-trienoate

Details

• Internal ID: f3efb706-079f-40a8-9acb-8dda6850f35a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: calcium;(9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCCCC(=O)[O-].[Ca+2]
• SMILES (Isomeric): CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/C18H30O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/q;+2/p-1/b4-3+,7-6+,10-9+
• InChI Key: URPOYURDCLCHHB-ICUOVBAUSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉CaO₂+
• Molecular Weight: 317.50 g/mol
• Exact Mass: 317.1793460 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9802	98.02%
Caco-2	+	0.6071	60.71%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.7752	77.52%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	-	0.3319	33.19%
OATP1B3 inhibitior	+	0.8995	89.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5594	55.94%
P-glycoprotein inhibitior	-	0.8342	83.42%
P-glycoprotein substrate	-	0.9349	93.49%
CYP3A4 substrate	-	0.6234	62.34%
CYP2C9 substrate	-	0.5806	58.06%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.9538	95.38%
CYP2C9 inhibition	-	0.8620	86.20%
CYP2C19 inhibition	-	0.9136	91.36%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.5110	51.10%
CYP2C8 inhibition	-	0.8940	89.40%
CYP inhibitory promiscuity	-	0.8689	86.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5820	58.20%
Carcinogenicity (trinary)	Non-required	0.6279	62.79%
Eye corrosion	+	0.8289	82.89%
Eye irritation	+	0.8357	83.57%
Skin irritation	+	0.5243	52.43%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3603	36.03%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6322	63.22%
skin sensitisation	-	0.5688	56.88%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.8248	82.48%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.8003	80.03%
Acute Oral Toxicity (c)	III	0.7086	70.86%
Estrogen receptor binding	+	0.5761	57.61%
Androgen receptor binding	-	0.8917	89.17%
Thyroid receptor binding	+	0.6398	63.98%
Glucocorticoid receptor binding	-	0.7344	73.44%
Aromatase binding	-	0.4910	49.10%
PPAR gamma	+	0.8890	88.90%
Honey bee toxicity	-	0.9817	98.17%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5724	57.24%
Fish aquatic toxicity	+	0.8845	88.45%

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	96.69%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	81.86%	97.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.47%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.37%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6365309
• NPASS: NPC121921