5-Acetylgoniothalamin

Details

• Internal ID: f26206c5-72cf-4201-a19e-af21f72fa654
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(2R,3R)-6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-3-yl] acetate
• InChI: InChI=1S/C15H14O4/c1-11(16)18-13-9-10-15(17)19-14(13)8-7-12-5-3-2-4-6-12/h2-10,13-14H,1H3/b8-7+/t13-,14-/m1/s1
• InChI Key: PKVIZAJGBQSDSX-GODNBWANSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9676	96.76%
Caco-2	+	0.7624	76.24%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8277	82.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9787	97.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7390	73.90%
P-glycoprotein inhibitior	-	0.8392	83.92%
P-glycoprotein substrate	-	0.9233	92.33%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	0.8169	81.69%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.8565	85.65%
CYP2C9 inhibition	-	0.7613	76.13%
CYP2C19 inhibition	+	0.5119	51.19%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.5682	56.82%
CYP2C8 inhibition	-	0.7341	73.41%
CYP inhibitory promiscuity	+	0.5447	54.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7935	79.35%
Carcinogenicity (trinary)	Non-required	0.4458	44.58%
Eye corrosion	-	0.8972	89.72%
Eye irritation	+	0.6677	66.77%
Skin irritation	-	0.6280	62.80%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5534	55.34%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6108	61.08%
skin sensitisation	-	0.8198	81.98%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5396	53.96%
Acute Oral Toxicity (c)	III	0.6052	60.52%
Estrogen receptor binding	-	0.4855	48.55%
Androgen receptor binding	-	0.5639	56.39%
Thyroid receptor binding	-	0.7314	73.14%
Glucocorticoid receptor binding	-	0.8488	84.88%
Aromatase binding	-	0.5168	51.68%
PPAR gamma	-	0.7636	76.36%
Honey bee toxicity	-	0.8056	80.56%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9509	95.09%

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	95.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.39%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.86%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.19%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.79%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.88%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.29%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.88%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%

Plants that contains it

• Goniothalamus uvarioides

Cross-Links

• PubChem: 14807198
• LOTUS: LTS0189026
• wikiData: Q105210684