Eupalmerin

Details

• Internal ID: 590a50ac-7c6e-4dd5-b5a6-6b0a5692a642
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
• InChI: InChI=1S/C20H30O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8,13,15-18,21H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15-,16-,17+,18+,20+/m0/s1
• InChI Key: SCMBIOHRSHWIJT-JJFWNEBZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL465248

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9778	97.78%
Caco-2	+	0.6813	68.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6774	67.74%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.8797	87.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5071	50.71%
BSEP inhibitior	-	0.6536	65.36%
P-glycoprotein inhibitior	-	0.7746	77.46%
P-glycoprotein substrate	-	0.7731	77.31%
CYP3A4 substrate	+	0.6630	66.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8367	83.67%
CYP3A4 inhibition	-	0.7069	70.69%
CYP2C9 inhibition	-	0.8074	80.74%
CYP2C19 inhibition	-	0.7958	79.58%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	+	0.7170	71.70%
CYP2C8 inhibition	+	0.5074	50.74%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5411	54.11%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9279	92.79%
Skin irritation	+	0.5161	51.61%
Skin corrosion	-	0.9041	90.41%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4529	45.29%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5305	53.05%
skin sensitisation	-	0.7549	75.49%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6658	66.58%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	+	0.5674	56.74%
Androgen receptor binding	+	0.6859	68.59%
Thyroid receptor binding	+	0.5893	58.93%
Glucocorticoid receptor binding	+	0.7794	77.94%
Aromatase binding	-	0.5207	52.07%
PPAR gamma	+	0.5409	54.09%
Honey bee toxicity	-	0.7899	78.99%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9845	98.45%

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	97.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.04%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.47%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.74%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.99%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.01%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.84%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.18%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.09%	93.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.82%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.96%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.93%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23327293
• LOTUS: LTS0154732
• wikiData: Q104402320