11-Oxotriacontanoic acid

Details

• Internal ID: c18236d3-bf57-418e-a33d-e53cea4b1fd1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 11-oxotriacontanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O
• InChI: InChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30(32)33/h2-28H2,1H3,(H,32,33)
• InChI Key: HZSPEMFCEKPTSF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₈O₃
• Molecular Weight: 466.80 g/mol
• Exact Mass: 466.43859571 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 11.50
• Atomic LogP (AlogP): 10.19
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 28

Synonyms

• SCHEMBL6691538

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.6375	63.75%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.8920	89.20%
OATP1B3 inhibitior	+	0.8987	89.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5592	55.92%
P-glycoprotein inhibitior	-	0.6636	66.36%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	-	0.7209	72.09%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.8764	87.64%
CYP3A4 inhibition	-	0.9333	93.33%
CYP2C9 inhibition	-	0.9167	91.67%
CYP2C19 inhibition	-	0.9514	95.14%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.5276	52.76%
CYP2C8 inhibition	-	0.9525	95.25%
CYP inhibitory promiscuity	-	0.9738	97.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7835	78.35%
Carcinogenicity (trinary)	Non-required	0.7340	73.40%
Eye corrosion	+	0.8229	82.29%
Eye irritation	+	0.9318	93.18%
Skin irritation	+	0.5651	56.51%
Skin corrosion	+	0.5443	54.43%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4225	42.25%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.5894	58.94%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8135	81.35%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5770	57.70%
Acute Oral Toxicity (c)	III	0.7385	73.85%
Estrogen receptor binding	-	0.6381	63.81%
Androgen receptor binding	-	0.8687	86.87%
Thyroid receptor binding	+	0.6418	64.18%
Glucocorticoid receptor binding	-	0.5256	52.56%
Aromatase binding	-	0.7111	71.11%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.9959	99.59%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7410	74.10%
Fish aquatic toxicity	+	0.9317	93.17%

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	95.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	92.29%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	86.95%	83.82%
CHEMBL1781	P11387	DNA topoisomerase I	86.82%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.08%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	85.85%	92.26%
CHEMBL221	P23219	Cyclooxygenase-1	82.90%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.18%	95.17%

Plants that contains it

• Aloe microstigma
• Chrozophora plicata
• Lycopodium japonicum
• Papaver somniferum

Cross-Links

• PubChem: 5320340
• NPASS: NPC21519
• LOTUS: LTS0266238
• wikiData: Q105035850