(E)-34-hydroxy-3-methyltetratriacont-3-en-5-one

Details

• Internal ID: 28bdddc0-2cbc-4945-a10b-95a55887adbc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-34-hydroxy-3-methyltetratriacont-3-en-5-one
• SMILES (Canonical): CCC(=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)C
• SMILES (Isomeric): CC/C(=C/C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)/C
• InChI: InChI=1S/C35H68O2/c1-3-34(2)33-35(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36/h33,36H,3-32H2,1-2H3/b34-33+
• InChI Key: LTCUQSPHMJDQRO-JEIPZWNWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₈O₂
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.52193141 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 15.10
• Atomic LogP (AlogP): 11.83
• H-Bond Acceptor: 2
• 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	+	0.9941	99.41%
Caco-2	-	0.6136	61.36%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8678	86.78%
P-glycoprotein inhibitior	-	0.5252	52.52%
P-glycoprotein substrate	-	0.9044	90.44%
CYP3A4 substrate	-	0.5967	59.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.8179	81.79%
CYP2C9 inhibition	-	0.8934	89.34%
CYP2C19 inhibition	-	0.9029	90.29%
CYP2D6 inhibition	-	0.8808	88.08%
CYP1A2 inhibition	-	0.6081	60.81%
CYP2C8 inhibition	-	0.9066	90.66%
CYP inhibitory promiscuity	-	0.7742	77.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.7856	78.56%
Eye irritation	+	0.7348	73.48%
Skin irritation	-	0.7407	74.07%
Skin corrosion	-	0.9824	98.24%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4764	47.64%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6798	67.98%
skin sensitisation	+	0.7213	72.13%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9188	91.88%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4919	49.19%
Acute Oral Toxicity (c)	III	0.6292	62.92%
Estrogen receptor binding	+	0.6154	61.54%
Androgen receptor binding	-	0.7191	71.91%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5446	54.46%
Aromatase binding	-	0.5933	59.33%
PPAR gamma	+	0.5445	54.45%
Honey bee toxicity	-	0.9714	97.14%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7294	72.94%
Fish aquatic toxicity	+	0.6991	69.91%

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	93.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	89.31%	95.00%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.87%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.43%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.02%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	80.07%	87.45%

Plants that contains it

• Tridax procumbens

Cross-Links

• PubChem: 13991173
• LOTUS: LTS0177238
• wikiData: Q105156880