Oudemansin X

Details

• Internal ID: 0aff5835-79ba-469b-9ec5-29fae46217d7
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: methyl (E,2E,3S,4S)-4-methoxy-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhex-5-enoate
• InChI: InChI=1S/C18H24O5/c1-13(16(12-20-2)18(19)23-5)17(22-4)11-8-14-6-9-15(21-3)10-7-14/h6-13,17H,1-5H3/b11-8+,16-12+/t13-,17-/m0/s1
• InChI Key: PGQAMCDKTUKRQA-JDKRGPGZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 130640-32-3
• 5-Hexenoic acid, 4-methoxy-2-(methoxymethylene)-6-(4-methoxyphenyl)-3-methyl-, methyl ester, (S-(R*,R*-(E,E)))-
• RefChem:928330
• methyl (E,2E,3S,4S)-4-methoxy-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhex-5-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.9251	92.51%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8212	82.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9268	92.68%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8101	81.01%
P-glycoprotein inhibitior	+	0.7011	70.11%
P-glycoprotein substrate	-	0.8701	87.01%
CYP3A4 substrate	-	0.5266	52.66%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	-	0.6480	64.80%
CYP2C9 inhibition	-	0.9648	96.48%
CYP2C19 inhibition	-	0.6050	60.50%
CYP2D6 inhibition	-	0.9627	96.27%
CYP1A2 inhibition	-	0.6308	63.08%
CYP2C8 inhibition	-	0.7874	78.74%
CYP inhibitory promiscuity	+	0.5344	53.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5660	56.60%
Carcinogenicity (trinary)	Non-required	0.6058	60.58%
Eye corrosion	-	0.8456	84.56%
Eye irritation	-	0.8395	83.95%
Skin irritation	-	0.6984	69.84%
Skin corrosion	-	0.9952	99.52%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7803	78.03%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5708	57.08%
skin sensitisation	-	0.7679	76.79%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5070	50.70%
Acute Oral Toxicity (c)	III	0.4405	44.05%
Estrogen receptor binding	+	0.8224	82.24%
Androgen receptor binding	+	0.5430	54.30%
Thyroid receptor binding	+	0.5529	55.29%
Glucocorticoid receptor binding	-	0.6315	63.15%
Aromatase binding	+	0.5716	57.16%
PPAR gamma	-	0.7501	75.01%
Honey bee toxicity	-	0.8582	85.82%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9693	96.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.97%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.49%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.97%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.33%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.75%	90.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.07%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.65%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.81%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.35%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.00%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6439301
• LOTUS: LTS0079256
• wikiData: Q105208582