25-Oxo-hentriacontanyl acetate

Details

• Internal ID: 71a647a4-4420-43db-ab7b-619de7620b67
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 25-oxohentriacontyl acetate
• SMILES (Canonical): CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C
• SMILES (Isomeric): CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C33H64O3/c1-3-4-5-26-29-33(35)30-27-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-28-31-36-32(2)34/h3-31H2,1-2H3
• InChI Key: OIKNCHJOGJKPPD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₄O₃
• Molecular Weight: 508.90 g/mol
• Exact Mass: 508.48554590 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 13.60
• Atomic LogP (AlogP): 11.06
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	-	0.6529	65.29%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8674	86.74%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8191	81.91%
P-glycoprotein inhibitior	-	0.5241	52.41%
P-glycoprotein substrate	-	0.9241	92.41%
CYP3A4 substrate	-	0.5849	58.49%
CYP2C9 substrate	-	0.6285	62.85%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.9219	92.19%
CYP2C9 inhibition	-	0.9025	90.25%
CYP2C19 inhibition	-	0.9268	92.68%
CYP2D6 inhibition	-	0.9116	91.16%
CYP1A2 inhibition	-	0.6685	66.85%
CYP2C8 inhibition	-	0.8884	88.84%
CYP inhibitory promiscuity	-	0.8331	83.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	+	0.8689	86.89%
Eye irritation	+	0.8780	87.80%
Skin irritation	-	0.8493	84.93%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5951	59.51%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.6980	69.80%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7303	73.03%
Acute Oral Toxicity (c)	III	0.8139	81.39%
Estrogen receptor binding	-	0.5736	57.36%
Androgen receptor binding	-	0.7736	77.36%
Thyroid receptor binding	-	0.5234	52.34%
Glucocorticoid receptor binding	-	0.5888	58.88%
Aromatase binding	-	0.6851	68.51%
PPAR gamma	+	0.5396	53.96%
Honey bee toxicity	-	0.9759	97.59%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7818	78.18%
Fish aquatic toxicity	+	0.9596	95.96%

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	96.40%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.10%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.74%	92.08%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.42%	97.25%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.91%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.46%	95.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.42%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	87.15%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.65%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.85%	97.21%
CHEMBL2885	P07451	Carbonic anhydrase III	80.87%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.83%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.80%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.52%	94.33%

Plants that contains it

• Hygrophila auriculata

Cross-Links

• PubChem: 146001381
• LOTUS: LTS0223211
• wikiData: Q105192555