Rubiginosic acid

Details

• Internal ID: bee06206-05a7-48a6-baba-26197b8fbacb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (2E,4E)-2-methyltetradeca-2,4-dienoic acid
• SMILES (Canonical): CCCCCCCCCC=CC=C(C)C(=O)O
• SMILES (Isomeric): CCCCCCCCC/C=C/C=C(\C)/C(=O)O
• InChI: InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17/h11-13H,3-10H2,1-2H3,(H,16,17)/b12-11+,14-13+
• InChI Key: BQEKTCAKRBJCQL-LDHFCIDVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• (2E,4E)-2-methyltetradeca-2,4-dienoic Acid
• SCHEMBL449496
• SCHEMBL10960015

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.9468	94.68%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Plasma membrane	0.4646	46.46%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.7749	77.49%
OATP1B3 inhibitior	+	0.8501	85.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7034	70.34%
P-glycoprotein inhibitior	-	0.9547	95.47%
P-glycoprotein substrate	-	0.9085	90.85%
CYP3A4 substrate	-	0.6105	61.05%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.9246	92.46%
CYP2C9 inhibition	-	0.9155	91.55%
CYP2C19 inhibition	-	0.9481	94.81%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.6202	62.02%
CYP2C8 inhibition	-	0.9059	90.59%
CYP inhibitory promiscuity	-	0.8492	84.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5915	59.15%
Carcinogenicity (trinary)	Non-required	0.6550	65.50%
Eye corrosion	+	0.8344	83.44%
Eye irritation	+	0.8798	87.98%
Skin irritation	+	0.6465	64.65%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3854	38.54%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	+	0.8690	86.90%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7514	75.14%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4783	47.83%
Acute Oral Toxicity (c)	III	0.7786	77.86%
Estrogen receptor binding	-	0.6394	63.94%
Androgen receptor binding	-	0.6910	69.10%
Thyroid receptor binding	+	0.6713	67.13%
Glucocorticoid receptor binding	-	0.6144	61.44%
Aromatase binding	-	0.6681	66.81%
PPAR gamma	+	0.8324	83.24%
Honey bee toxicity	-	0.9917	99.17%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8500	85.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	95.37%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.07%	96.95%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.10%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	89.33%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	88.72%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.36%	92.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.13%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.22%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.13%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.11%	91.81%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.70%	85.94%
CHEMBL1781	P11387	DNA topoisomerase I	81.56%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11149122
• LOTUS: LTS0052040
• wikiData: Q104944300