3-Hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoic acid

Details

• Internal ID: 5cde02b0-c3ec-4fea-8454-1ab84ad78b13
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 3-hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoic acid
• SMILES (Canonical): CC1=C(OC(=C(C1=O)C)C(C)C(=O)C(C)C(C(C)C(=O)O)O)C
• SMILES (Isomeric): CC1=C(OC(=C(C1=O)C)C(C)C(=O)C(C)C(C(C)C(=O)O)O)C
• InChI: InChI=1S/C17H24O6/c1-7-12(6)23-16(9(3)13(7)18)10(4)14(19)8(2)15(20)11(5)17(21)22/h8,10-11,15,20H,1-6H3,(H,21,22)
• InChI Key: ZOMYXKHCXGHGJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7618	76.18%
Caco-2	+	0.6583	65.83%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7983	79.83%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6804	68.04%
P-glycoprotein inhibitior	-	0.7588	75.88%
P-glycoprotein substrate	-	0.9286	92.86%
CYP3A4 substrate	-	0.6190	61.90%
CYP2C9 substrate	+	0.8028	80.28%
CYP2D6 substrate	-	0.8864	88.64%
CYP3A4 inhibition	-	0.7947	79.47%
CYP2C9 inhibition	-	0.8519	85.19%
CYP2C19 inhibition	-	0.9560	95.60%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.9065	90.65%
CYP2C8 inhibition	-	0.9134	91.34%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.7668	76.68%
Eye corrosion	-	0.9070	90.70%
Eye irritation	-	0.8902	89.02%
Skin irritation	-	0.5217	52.17%
Skin corrosion	-	0.8701	87.01%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5463	54.63%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.8274	82.74%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5106	51.06%
Acute Oral Toxicity (c)	II	0.5337	53.37%
Estrogen receptor binding	-	0.5907	59.07%
Androgen receptor binding	+	0.5983	59.83%
Thyroid receptor binding	-	0.5294	52.94%
Glucocorticoid receptor binding	-	0.4684	46.84%
Aromatase binding	-	0.4877	48.77%
PPAR gamma	-	0.5622	56.22%
Honey bee toxicity	-	0.9586	95.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.8641	86.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.02%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.71%	87.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.52%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.03%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.69%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.09%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.21%	92.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.75%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162988175
• LOTUS: LTS0249066
• wikiData: Q105380592