31-Hydroxyhentriacontan-7-one

Details

• Internal ID: bf5905c4-08bf-4157-bbfb-cd23aa6b522a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 31-hydroxyhentriacontan-7-one
• SMILES (Canonical): CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCO
• SMILES (Isomeric): CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C31H62O2/c1-2-3-4-25-28-31(33)29-26-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-27-30-32/h32H,2-30H2,1H3
• InChI Key: SHIAAYDMVFZOAR-UHFFFAOYSA-N
• Popularity: 0 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: 13.00
• Atomic LogP (AlogP): 10.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.6281	62.81%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6468	64.68%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.8620	86.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5441	54.41%
P-glycoprotein inhibitior	-	0.7184	71.84%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	-	0.6898	68.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.9041	90.41%
CYP2C9 inhibition	-	0.8705	87.05%
CYP2C19 inhibition	-	0.9193	91.93%
CYP2D6 inhibition	-	0.8932	89.32%
CYP1A2 inhibition	+	0.6713	67.13%
CYP2C8 inhibition	-	0.9414	94.14%
CYP inhibitory promiscuity	-	0.9045	90.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7525	75.25%
Eye corrosion	+	0.6517	65.17%
Eye irritation	+	0.8633	86.33%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5140	51.40%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5109	51.09%
skin sensitisation	+	0.7049	70.49%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.9279	92.79%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6026	60.26%
Acute Oral Toxicity (c)	III	0.6325	63.25%
Estrogen receptor binding	-	0.6957	69.57%
Androgen receptor binding	-	0.8963	89.63%
Thyroid receptor binding	+	0.5351	53.51%
Glucocorticoid receptor binding	-	0.5957	59.57%
Aromatase binding	-	0.6604	66.04%
PPAR gamma	+	0.6200	62.00%
Honey bee toxicity	-	0.9931	99.31%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6540	65.40%
Fish aquatic toxicity	-	0.4223	42.23%

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	94.42%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.40%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	92.74%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.68%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.03%	92.08%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.45%	85.94%
CHEMBL2885	P07451	Carbonic anhydrase III	87.79%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.58%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.94%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.52%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.42%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	81.03%	98.03%

Plants that contains it

• Hygrophila auriculata

Cross-Links

• PubChem: 163192306
• LOTUS: LTS0144971
• wikiData: Q105252983