Elaeagin

Details

• Internal ID: 86511611-69ac-4b1d-aa03-74f4acda9ac2
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal
• InChI: InChI=1S/C16H18O3/c1-12(11-17)4-3-8-16(2)9-7-13-10-14(18)5-6-15(13)19-16/h4-7,9-11,18H,3,8H2,1-2H3/b12-4+
• InChI Key: JMHTYVNKROVRNY-UUILKARUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL549409

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7983	79.83%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7131	71.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7890	78.90%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6117	61.17%
P-glycoprotein inhibitior	-	0.9391	93.91%
P-glycoprotein substrate	-	0.6060	60.60%
CYP3A4 substrate	+	0.5838	58.38%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7687	76.87%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6703	67.03%
CYP2C19 inhibition	+	0.5211	52.11%
CYP2D6 inhibition	-	0.7231	72.31%
CYP1A2 inhibition	+	0.7344	73.44%
CYP2C8 inhibition	+	0.5370	53.70%
CYP inhibitory promiscuity	+	0.5531	55.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9418	94.18%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8645	86.45%
Skin irritation	-	0.6269	62.69%
Skin corrosion	-	0.9204	92.04%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4099	40.99%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5425	54.25%
skin sensitisation	+	0.5140	51.40%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5541	55.41%
Acute Oral Toxicity (c)	III	0.6535	65.35%
Estrogen receptor binding	+	0.9342	93.42%
Androgen receptor binding	-	0.6401	64.01%
Thyroid receptor binding	+	0.5866	58.66%
Glucocorticoid receptor binding	-	0.5794	57.94%
Aromatase binding	+	0.7682	76.82%
PPAR gamma	+	0.6485	64.85%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9375	93.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.34%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.78%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.05%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.31%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.58%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.38%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.37%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.87%	94.80%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.74%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.93%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.60%	90.24%

Plants that contains it

• Cordia elaeagnoides
• Cordia globifera

Cross-Links

• PubChem: 45270481
• LOTUS: LTS0152369
• wikiData: Q104400724