3-Hydroxy-3-[3-hydroxy-5-(4-hydroxyoct-2-enoyloxy)-2,4,6-trimethyloxan-2-yl]-2-methylpropanoic acid

Details

• Internal ID: 09fea806-3afa-42ef-b8ec-fdeff6cd9a63
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: 3-hydroxy-3-[3-hydroxy-5-(4-hydroxyoct-2-enoyloxy)-2,4,6-trimethyloxan-2-yl]-2-methylpropanoic acid
• InChI: InChI=1S/C20H34O8/c1-6-7-8-14(21)9-10-15(22)27-16-11(2)17(23)20(5,28-13(16)4)18(24)12(3)19(25)26/h9-14,16-18,21,23-24H,6-8H2,1-5H3,(H,25,26)
• InChI Key: XGNHXARWXKZZNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₈
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.22536804 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7453	74.53%
Caco-2	-	0.8072	80.72%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7261	72.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8140	81.40%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8602	86.02%
P-glycoprotein inhibitior	-	0.6703	67.03%
P-glycoprotein substrate	-	0.5291	52.91%
CYP3A4 substrate	+	0.6150	61.50%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.9055	90.55%
CYP3A4 inhibition	+	0.5779	57.79%
CYP2C9 inhibition	-	0.9089	90.89%
CYP2C19 inhibition	-	0.8537	85.37%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9382	93.82%
CYP2C8 inhibition	-	0.7013	70.13%
CYP inhibitory promiscuity	-	0.9321	93.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7029	70.29%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9649	96.49%
Skin irritation	-	0.5989	59.89%
Skin corrosion	-	0.8518	85.18%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5857	58.57%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8189	81.89%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8831	88.31%
Acute Oral Toxicity (c)	III	0.5603	56.03%
Estrogen receptor binding	+	0.7264	72.64%
Androgen receptor binding	-	0.5927	59.27%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7785	77.85%
Aromatase binding	+	0.6111	61.11%
PPAR gamma	+	0.5204	52.04%
Honey bee toxicity	-	0.8599	85.99%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7930	79.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.92%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.56%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	95.40%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.33%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.74%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	91.53%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.39%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.46%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.87%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.90%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.33%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.32%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.09%	97.25%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.04%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.80%	95.89%
CHEMBL3045	P05771	Protein kinase C beta	81.58%	97.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.34%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.32%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72989018
• LOTUS: LTS0151147
• wikiData: Q104200964