30-Hydroxytriacontan-2-one

Details

• Internal ID: 27a861ee-e6cc-47c8-a019-17e3a66d49eb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 30-hydroxytriacontan-2-one
• SMILES (Canonical): CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
• SMILES (Isomeric): CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C30H60O2/c1-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31/h31H,2-29H2,1H3
• InChI Key: HKLYLFDOKGYBKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₆₀O₂
• Molecular Weight: 452.80 g/mol
• Exact Mass: 452.45933115 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 12.70
• Atomic LogP (AlogP): 10.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	-	0.7225	72.25%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6916	69.16%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.8932	89.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6474	64.74%
P-glycoprotein inhibitior	-	0.7241	72.41%
P-glycoprotein substrate	-	0.9607	96.07%
CYP3A4 substrate	-	0.7030	70.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.8833	88.33%
CYP2C19 inhibition	-	0.9385	93.85%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	+	0.5490	54.90%
CYP2C8 inhibition	-	0.9886	98.86%
CYP inhibitory promiscuity	-	0.9474	94.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7691	76.91%
Eye corrosion	+	0.7490	74.90%
Eye irritation	+	0.9493	94.93%
Skin irritation	+	0.5478	54.78%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5257	52.57%
skin sensitisation	+	0.7294	72.94%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.8754	87.54%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6410	64.10%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	-	0.7959	79.59%
Androgen receptor binding	-	0.8963	89.63%
Thyroid receptor binding	+	0.6478	64.78%
Glucocorticoid receptor binding	-	0.5393	53.93%
Aromatase binding	-	0.6873	68.73%
PPAR gamma	+	0.5612	56.12%
Honey bee toxicity	-	0.9817	98.17%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7476	74.76%
Fish aquatic toxicity	-	0.5540	55.40%

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	95.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.15%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.43%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	85.05%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.28%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	83.36%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.74%	97.29%

Plants that contains it

• Convolvulus prostratus

Cross-Links

• PubChem: 163187396
• LOTUS: LTS0176188
• wikiData: Q104667378