(31S)-31-methyltritriacontanoic acid

Details

• Internal ID: f436e932-d0d6-40e2-8968-9a5be9200ba3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: (31S)-31-methyltritriacontanoic acid
• InChI: InChI=1S/C34H68O2/c1-3-33(2)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(35)36/h33H,3-32H2,1-2H3,(H,35,36)/t33-/m0/s1
• InChI Key: NCORIIUYNFNUTC-XIFFEERXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₆₈O₂
• Molecular Weight: 508.90 g/mol
• Exact Mass: 508.52193141 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 16.60
• Atomic LogP (AlogP): 12.43
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	-	0.7133	71.33%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5733	57.33%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	-	0.2846	28.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7917	79.17%
P-glycoprotein inhibitior	-	0.6063	60.63%
P-glycoprotein substrate	-	0.9196	91.96%
CYP3A4 substrate	-	0.6819	68.19%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9401	94.01%
CYP2C9 inhibition	-	0.8701	87.01%
CYP2C19 inhibition	-	0.9602	96.02%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	+	0.7432	74.32%
CYP2C8 inhibition	-	0.9872	98.72%
CYP inhibitory promiscuity	-	0.9575	95.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6915	69.15%
Carcinogenicity (trinary)	Non-required	0.7216	72.16%
Eye corrosion	+	0.9723	97.23%
Eye irritation	+	0.8235	82.35%
Skin irritation	-	0.6026	60.26%
Skin corrosion	-	0.7533	75.33%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5608	56.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5429	54.29%
skin sensitisation	+	0.8864	88.64%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.6354	63.54%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7005	70.05%
Acute Oral Toxicity (c)	III	0.6572	65.72%
Estrogen receptor binding	+	0.5361	53.61%
Androgen receptor binding	-	0.8839	88.39%
Thyroid receptor binding	+	0.5783	57.83%
Glucocorticoid receptor binding	-	0.5658	56.58%
Aromatase binding	-	0.6247	62.47%
PPAR gamma	+	0.6199	61.99%
Honey bee toxicity	-	0.9922	99.22%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9283	92.83%

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	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.17%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	92.21%	92.26%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.86%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.52%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.88%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	82.86%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.32%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	80.73%	97.00%

Plants that contains it

• Cissus quadrangularis

Cross-Links

• PubChem: 162871475
• LOTUS: LTS0238275
• wikiData: Q105177302