[(12R)-12-acetyloxy-13-(3-acetyloxy-5-methoxyphenyl)tridecyl] acetate

Details

• Internal ID: c9a2be68-d556-4dfc-8b94-e859371c1442
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(12R)-12-acetyloxy-13-(3-acetyloxy-5-methoxyphenyl)tridecyl] acetate
• InChI: InChI=1S/C26H40O7/c1-20(27)31-15-13-11-9-7-5-6-8-10-12-14-24(32-21(2)28)16-23-17-25(30-4)19-26(18-23)33-22(3)29/h17-19,24H,5-16H2,1-4H3/t24-/m1/s1
• InChI Key: ODABULVBRKUZOE-XMMPIXPASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₇
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.27740361 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.56
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 17

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	-	0.5587	55.87%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.9289	92.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9168	91.68%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9369	93.69%
P-glycoprotein inhibitior	+	0.8116	81.16%
P-glycoprotein substrate	-	0.6772	67.72%
CYP3A4 substrate	+	0.5704	57.04%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.7937	79.37%
CYP3A4 inhibition	-	0.7074	70.74%
CYP2C9 inhibition	-	0.7490	74.90%
CYP2C19 inhibition	-	0.5570	55.70%
CYP2D6 inhibition	-	0.9057	90.57%
CYP1A2 inhibition	-	0.5784	57.84%
CYP2C8 inhibition	-	0.6877	68.77%
CYP inhibitory promiscuity	-	0.8522	85.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7843	78.43%
Carcinogenicity (trinary)	Non-required	0.7246	72.46%
Eye corrosion	-	0.9707	97.07%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.9300	93.00%
Skin corrosion	-	0.9935	99.35%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8285	82.85%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5590	55.90%
skin sensitisation	-	0.9458	94.58%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.7002	70.02%
Acute Oral Toxicity (c)	III	0.6232	62.32%
Estrogen receptor binding	+	0.6895	68.95%
Androgen receptor binding	+	0.5917	59.17%
Thyroid receptor binding	-	0.5803	58.03%
Glucocorticoid receptor binding	+	0.8055	80.55%
Aromatase binding	+	0.6370	63.70%
PPAR gamma	+	0.5491	54.91%
Honey bee toxicity	-	0.7734	77.34%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5924	59.24%
Fish aquatic toxicity	+	0.9686	96.86%

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	98.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.99%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.20%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	88.72%	92.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.95%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	86.56%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.12%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.86%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.76%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.78%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.47%	96.95%

Plants that contains it

• Ononis viscosa

Cross-Links

• PubChem: 162891556
• LOTUS: LTS0110222
• wikiData: Q105189686