Hentriacontanoic acid

Details

• Internal ID: bb9884c2-1ada-44bb-b626-446b69d61f69
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: hentriacontanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)
• InChI Key: ONLMUMPTRGEPCH-UHFFFAOYSA-N
• Popularity: 31 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₆₂O₂
• Molecular Weight: 466.80 g/mol
• Exact Mass: 466.47498122 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 14.50
• Atomic LogP (AlogP): 11.40
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 29

Synonyms

• 38232-01-8
• Hentriacontylic acid
• B8P9L2CU4E
• C31:0
• Henatriacontylic acid
• Mellisic acid
• HENTRIACONTANOICACID
• UNII-B8P9L2CU4E
• Hentriacontanoic acid, >=99%
• SCHEMBL1803770
• DTXSID40191623
• CHEBI:165441
• LMFA01010031
• FA 31:0
• HY-134658
• CS-0146853
• FT-0751104
• Q2823265
• 95DAEF70-82C4-458D-A99A-B46BFF108A3B

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.6833	68.33%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5152	51.52%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	-	0.3662	36.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5430	54.30%
P-glycoprotein inhibitior	-	0.7309	73.09%
P-glycoprotein substrate	-	0.9647	96.47%
CYP3A4 substrate	-	0.7568	75.68%
CYP2C9 substrate	+	0.6720	67.20%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.9484	94.84%
CYP2C9 inhibition	-	0.8808	88.08%
CYP2C19 inhibition	-	0.9578	95.78%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	+	0.8326	83.26%
CYP2C8 inhibition	-	0.9749	97.49%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7035	70.35%
Carcinogenicity (trinary)	Non-required	0.7057	70.57%
Eye corrosion	+	0.9827	98.27%
Eye irritation	+	0.9516	95.16%
Skin irritation	+	0.7702	77.02%
Skin corrosion	+	0.7927	79.27%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5338	53.38%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.8147	81.47%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6972	69.72%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5720	57.20%
Acute Oral Toxicity (c)	IV	0.6378	63.78%
Estrogen receptor binding	-	0.6724	67.24%
Androgen receptor binding	-	0.8774	87.74%
Thyroid receptor binding	+	0.6515	65.15%
Glucocorticoid receptor binding	-	0.5651	56.51%
Aromatase binding	-	0.6473	64.73%
PPAR gamma	+	0.6687	66.87%
Honey bee toxicity	-	0.9981	99.81%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7410	74.10%
Fish aquatic toxicity	+	0.9178	91.78%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	930 nM	IC50	via Super-PRED
CHEMBL3674	Q01469	Fatty acid binding protein epidermal	802 nM	Kd	via Super-PRED
CHEMBL4422	O14842	Free fatty acid receptor 1	758.58 nM	EC50	via Super-PRED
CHEMBL3714079	Q9NQS5	G-protein coupled receptor 84	108 nM	Ki	via Super-PRED
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	9.8 nM	EC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	0.9 nM	Potency	via Super-PRED

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	95.03%	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	90.73%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	86.82%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.84%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.80%	92.26%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	82.40%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.24%	96.95%

Plants that contains it

• Chamaecrista kleinii
• Pedalium murex
• Rhizophora apiculata
• Typha domingensis

Cross-Links

• PubChem: 37982
• NPASS: NPC296258
• LOTUS: LTS0165552
• wikiData: Q2823265