Styxenol A

Details

• Internal ID: 00dc5840-747e-4552-b72d-d66b2a5fc8e3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6E,10E,12E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,12,15-pentaen-4-one
• SMILES (Canonical): CC(=CC(=O)CC(=CCCC(=CC=CC(C)(C=C)O)C)C)C
• SMILES (Isomeric): CC(=CC(=O)C/C(=C/CC/C(=C/C=C/C(C)(C=C)O)/C)/C)C
• InChI: InChI=1S/C20H30O2/c1-7-20(6,22)13-9-12-17(4)10-8-11-18(5)15-19(21)14-16(2)3/h7,9,11-14,22H,1,8,10,15H2,2-6H3/b13-9+,17-12+,18-11+
• InChI Key: CMEOBUBWMVWVIM-SRKGGPSLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.08
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• CHEMBL478975

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.7648	76.48%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5392	53.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.8952	89.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8086	80.86%
P-glycoprotein inhibitior	-	0.7639	76.39%
P-glycoprotein substrate	-	0.7925	79.25%
CYP3A4 substrate	+	0.5650	56.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.7773	77.73%
CYP2C9 inhibition	-	0.8308	83.08%
CYP2C19 inhibition	-	0.8334	83.34%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.6253	62.53%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	-	0.8871	88.71%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6597	65.97%
Eye corrosion	-	0.6399	63.99%
Eye irritation	-	0.7034	70.34%
Skin irritation	+	0.8038	80.38%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7503	75.03%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.8611	86.11%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5856	58.56%
Acute Oral Toxicity (c)	III	0.9091	90.91%
Estrogen receptor binding	-	0.6040	60.40%
Androgen receptor binding	-	0.6344	63.44%
Thyroid receptor binding	+	0.5239	52.39%
Glucocorticoid receptor binding	-	0.4707	47.07%
Aromatase binding	+	0.5476	54.76%
PPAR gamma	+	0.7482	74.82%
Honey bee toxicity	-	0.8010	80.10%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9502	95.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.04%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	90.23%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.88%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.94%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.25%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.45%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.28%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.99%	97.21%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.22%	82.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.08%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10357583
• LOTUS: LTS0086845
• wikiData: Q105262626