2-hydroxy-4-[(1R)-1-hydroxy-8-methyl-6-oxodecyl]-3-methyl-2H-furan-5-one

Details

• Internal ID: 0cda0334-ba00-4859-8233-3bb9471896ea
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-hydroxy-4-[(1R)-1-hydroxy-8-methyl-6-oxodecyl]-3-methyl-2H-furan-5-one
• SMILES (Canonical): CCC(C)CC(=O)CCCCC(C1=C(C(OC1=O)O)C)O
• SMILES (Isomeric): CCC(C)CC(=O)CCCC[C@H](C1=C(C(OC1=O)O)C)O
• InChI: InChI=1S/C16H26O5/c1-4-10(2)9-12(17)7-5-6-8-13(18)14-11(3)15(19)21-16(14)20/h10,13,15,18-19H,4-9H2,1-3H3/t10?,13-,15?/m1/s1
• InChI Key: DVWRMCXUGNGXJU-VROQLPPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₅
• Molecular Weight: 298.37 g/mol
• Exact Mass: 298.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9731	97.31%
Caco-2	+	0.6408	64.08%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7176	71.76%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6995	69.95%
P-glycoprotein inhibitior	-	0.8135	81.35%
P-glycoprotein substrate	-	0.7013	70.13%
CYP3A4 substrate	+	0.5238	52.38%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8870	88.70%
CYP3A4 inhibition	+	0.6810	68.10%
CYP2C9 inhibition	-	0.8686	86.86%
CYP2C19 inhibition	-	0.5951	59.51%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.7843	78.43%
CYP2C8 inhibition	-	0.9119	91.19%
CYP inhibitory promiscuity	-	0.9016	90.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6478	64.78%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8108	81.08%
Skin irritation	+	0.5137	51.37%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4874	48.74%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6510	65.10%
Acute Oral Toxicity (c)	II	0.4676	46.76%
Estrogen receptor binding	+	0.7168	71.68%
Androgen receptor binding	-	0.5678	56.78%
Thyroid receptor binding	+	0.6062	60.62%
Glucocorticoid receptor binding	+	0.6540	65.40%
Aromatase binding	-	0.6192	61.92%
PPAR gamma	-	0.6243	62.43%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9861	98.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.86%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.66%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.95%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.91%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.93%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.81%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.45%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.50%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.76%	91.11%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.40%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.67%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.03%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132570971
• LOTUS: LTS0104233
• wikiData: Q104990401