(E,13E)-13-[(4S,5R)-4-hydroxy-5-methyloxolan-3-ylidene]tridec-2-enal

Details

• Internal ID: f4d67690-4d19-43d5-906f-ea3d0af3c39c
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (E,13E)-13-[(4S,5R)-4-hydroxy-5-methyloxolan-3-ylidene]tridec-2-enal
• InChI: InChI=1S/C18H30O3/c1-16-18(20)17(15-21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h10,12-14,16,18,20H,2-9,11,15H2,1H3/b12-10+,17-13+/t16-,18-/m1/s1
• InChI Key: NKQMIQJSBRQLLC-XSWWPBNYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.5315	53.15%
Blood Brain Barrier	-	0.5072	50.72%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8199	81.99%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8485	84.85%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6070	60.70%
BSEP inhibitior	+	0.5525	55.25%
P-glycoprotein inhibitior	-	0.7632	76.32%
P-glycoprotein substrate	-	0.7785	77.85%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8545	85.45%
CYP3A4 inhibition	-	0.9538	95.38%
CYP2C9 inhibition	-	0.7675	76.75%
CYP2C19 inhibition	-	0.7307	73.07%
CYP2D6 inhibition	-	0.8881	88.81%
CYP1A2 inhibition	-	0.5551	55.51%
CYP2C8 inhibition	-	0.9155	91.55%
CYP inhibitory promiscuity	-	0.7570	75.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9146	91.46%
Eye irritation	-	0.8012	80.12%
Skin irritation	-	0.5168	51.68%
Skin corrosion	-	0.8981	89.81%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8064	80.64%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7710	77.10%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7446	74.46%
Acute Oral Toxicity (c)	III	0.6199	61.99%
Estrogen receptor binding	+	0.7159	71.59%
Androgen receptor binding	-	0.6072	60.72%
Thyroid receptor binding	+	0.6486	64.86%
Glucocorticoid receptor binding	+	0.6925	69.25%
Aromatase binding	-	0.6323	63.23%
PPAR gamma	+	0.6971	69.71%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5637	56.37%
Fish aquatic toxicity	+	0.9074	90.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	89.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.02%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.89%	95.52%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.49%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%

Plants that contains it

• Litsea akoensis

Cross-Links

• PubChem: 100913704
• LOTUS: LTS0264390
• wikiData: Q105180814