1-Hydroxytetratriacontan-4-one

Details

• Internal ID: a7fae5a2-577c-4ed5-baeb-595333887446
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 1-hydroxytetratriacontan-4-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCO
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCO
• InChI: InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-34(36)32-30-33-35/h35H,2-33H2,1H3
• InChI Key: OFUTUOXRVNXZST-UHFFFAOYSA-N
• Popularity: 1 reference 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: 15.00
• Atomic LogP (AlogP): 11.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.6680	66.80%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6196	61.96%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.8865	88.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5969	59.69%
P-glycoprotein inhibitior	-	0.7103	71.03%
P-glycoprotein substrate	-	0.9088	90.88%
CYP3A4 substrate	-	0.7001	70.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.9021	90.21%
CYP2C9 inhibition	-	0.9056	90.56%
CYP2C19 inhibition	-	0.9330	93.30%
CYP2D6 inhibition	-	0.9042	90.42%
CYP1A2 inhibition	+	0.6599	65.99%
CYP2C8 inhibition	-	0.9404	94.04%
CYP inhibitory promiscuity	-	0.9349	93.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.7650	76.50%
Eye corrosion	+	0.7449	74.49%
Eye irritation	+	0.9140	91.40%
Skin irritation	-	0.5165	51.65%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4571	45.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5058	50.58%
skin sensitisation	+	0.6096	60.96%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9479	94.79%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5130	51.30%
Acute Oral Toxicity (c)	III	0.6392	63.92%
Estrogen receptor binding	-	0.5673	56.73%
Androgen receptor binding	-	0.8963	89.63%
Thyroid receptor binding	+	0.6566	65.66%
Glucocorticoid receptor binding	+	0.5764	57.64%
Aromatase binding	-	0.6539	65.39%
PPAR gamma	+	0.5610	56.10%
Honey bee toxicity	-	0.9933	99.33%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6654	66.54%
Fish aquatic toxicity	-	0.4815	48.15%

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	94.72%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.26%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.64%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.03%	92.08%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.99%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	88.42%	89.63%
CHEMBL2885	P07451	Carbonic anhydrase III	87.15%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.94%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.20%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.83%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.42%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.35%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	80.98%	98.03%

Plants that contains it

• Leucas aspera

Cross-Links

• PubChem: 85655677
• LOTUS: LTS0214668
• wikiData: Q105191399