4-Hydroxy-6-(10-hydroxy-5,7-dimethylundecyl)oxan-2-one

Details

• Internal ID: f781378f-2a3a-4908-9dac-349a52fda4ca
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-hydroxy-6-(10-hydroxy-5,7-dimethylundecyl)oxan-2-one
• SMILES (Canonical): CC(CCCCC1CC(CC(=O)O1)O)CC(C)CCC(C)O
• SMILES (Isomeric): CC(CCCCC1CC(CC(=O)O1)O)CC(C)CCC(C)O
• InChI: InChI=1S/C18H34O4/c1-13(10-14(2)8-9-15(3)19)6-4-5-7-17-11-16(20)12-18(21)22-17/h13-17,19-20H,4-12H2,1-3H3
• InChI Key: ATWGXAMVMZHCKK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₄
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8772	87.72%
Caco-2	+	0.5586	55.86%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7843	78.43%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8479	84.79%
P-glycoprotein inhibitior	-	0.8207	82.07%
P-glycoprotein substrate	-	0.5501	55.01%
CYP3A4 substrate	+	0.5433	54.33%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.7101	71.01%
CYP2C9 inhibition	-	0.9081	90.81%
CYP2C19 inhibition	-	0.8563	85.63%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.8744	87.44%
CYP2C8 inhibition	-	0.8820	88.20%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9115	91.15%
Carcinogenicity (trinary)	Non-required	0.7600	76.00%
Eye corrosion	-	0.9645	96.45%
Eye irritation	-	0.8207	82.07%
Skin irritation	-	0.6702	67.02%
Skin corrosion	-	0.9328	93.28%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4558	45.58%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.8619	86.19%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5575	55.75%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5695	56.95%
Acute Oral Toxicity (c)	III	0.6840	68.40%
Estrogen receptor binding	-	0.6482	64.82%
Androgen receptor binding	-	0.7726	77.26%
Thyroid receptor binding	+	0.6246	62.46%
Glucocorticoid receptor binding	-	0.4663	46.63%
Aromatase binding	-	0.7004	70.04%
PPAR gamma	-	0.5628	56.28%
Honey bee toxicity	-	0.9350	93.50%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7685	76.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	93.03%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	91.04%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.00%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.73%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.80%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.06%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.39%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.78%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.17%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.70%	97.29%

Plants that contains it

• Crotalaria trifoliastrum

Cross-Links

• PubChem: 163080374
• LOTUS: LTS0273707
• wikiData: Q105025475