(2S)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal

Details

• Internal ID: 7d6b13c5-4d58-4c16-9271-aa4098fe50e9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal
• InChI: InChI=1S/C20H32O3/c1-16(2)6-4-9-19(14-22)20-11-10-18(15-23-20)8-5-7-17(3)12-13-21/h6,8,12,14,19-21H,4-5,7,9-11,13,15H2,1-3H3/b17-12+,18-8-/t19-,20-/m1/s1
• InChI Key: UCKHUGXNJNCONK-QPRBYRDTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9568	95.68%
Caco-2	+	0.6639	66.39%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7027	70.27%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8814	88.14%
P-glycoprotein inhibitior	-	0.6281	62.81%
P-glycoprotein substrate	-	0.6684	66.84%
CYP3A4 substrate	+	0.5861	58.61%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8163	81.63%
CYP3A4 inhibition	-	0.7098	70.98%
CYP2C9 inhibition	-	0.7906	79.06%
CYP2C19 inhibition	-	0.6655	66.55%
CYP2D6 inhibition	-	0.8768	87.68%
CYP1A2 inhibition	-	0.7204	72.04%
CYP2C8 inhibition	-	0.8583	85.83%
CYP inhibitory promiscuity	-	0.8712	87.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6326	63.26%
Eye corrosion	-	0.9348	93.48%
Eye irritation	-	0.8888	88.88%
Skin irritation	-	0.6837	68.37%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4195	41.95%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5836	58.36%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4610	46.10%
Acute Oral Toxicity (c)	III	0.6863	68.63%
Estrogen receptor binding	-	0.4920	49.20%
Androgen receptor binding	-	0.6216	62.16%
Thyroid receptor binding	+	0.6838	68.38%
Glucocorticoid receptor binding	-	0.5144	51.44%
Aromatase binding	-	0.5864	58.64%
PPAR gamma	+	0.5992	59.92%
Honey bee toxicity	-	0.8649	86.49%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7579	75.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.92%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.05%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.35%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.21%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.14%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.04%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.61%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.47%	91.19%

Plants that contains it

• Vittadinia gracilis

Cross-Links

• PubChem: 14138926
• LOTUS: LTS0053769
• wikiData: Q105269962