(E)-1-(4-hydroxy-1,3-dihydro-2-benzouran-1-yl)dec-4-ene-2,3-diol

Details

• Internal ID: 155016c7-ee2d-448e-8fa3-85d02fa04bc4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)dec-4-ene-2,3-diol
• InChI: InChI=1S/C18H26O4/c1-2-3-4-5-6-9-16(20)17(21)11-18-13-8-7-10-15(19)14(13)12-22-18/h6-10,16-21H,2-5,11-12H2,1H3/b9-6+
• InChI Key: SUMFUGRUZYRPCW-RMKNXTFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• (E)-1-(4-hydroxy-1,3-dihydro-2-benzouran-1-yl)dec-4-ene-2,3-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.6837	68.37%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6875	68.75%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8620	86.20%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7292	72.92%
BSEP inhibitior	-	0.7941	79.41%
P-glycoprotein inhibitior	-	0.8149	81.49%
P-glycoprotein substrate	-	0.5902	59.02%
CYP3A4 substrate	+	0.5551	55.51%
CYP2C9 substrate	-	0.6110	61.10%
CYP2D6 substrate	+	0.3483	34.83%
CYP3A4 inhibition	-	0.6202	62.02%
CYP2C9 inhibition	-	0.8207	82.07%
CYP2C19 inhibition	-	0.5697	56.97%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	+	0.6443	64.43%
CYP2C8 inhibition	+	0.5990	59.90%
CYP inhibitory promiscuity	-	0.7162	71.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5645	56.45%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.6394	63.94%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5567	55.67%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6999	69.99%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8017	80.17%
Acute Oral Toxicity (c)	III	0.5929	59.29%
Estrogen receptor binding	+	0.8476	84.76%
Androgen receptor binding	-	0.7094	70.94%
Thyroid receptor binding	+	0.5980	59.80%
Glucocorticoid receptor binding	-	0.4811	48.11%
Aromatase binding	-	0.6365	63.65%
PPAR gamma	+	0.7320	73.20%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5587	55.87%
Fish aquatic toxicity	+	0.9792	97.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.53%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.53%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.76%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.01%	92.08%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.77%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	92.66%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.35%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.56%	97.09%
CHEMBL240	Q12809	HERG	87.29%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.93%	96.42%
CHEMBL1907	P15144	Aminopeptidase N	83.68%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	83.32%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591660
• LOTUS: LTS0198530
• wikiData: Q105261108