(+/-)-dayaolingzhiol E

Details

• Internal ID: ea018bf4-3933-4fca-a089-561a0111ce49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one
• SMILES (Canonical): CCOC1(C=C(C(=O)O1)CCC=C(C)CCC=C(C)C)C2=C(C=CC(=C2)O)O
• SMILES (Isomeric): CCOC1(C=C(C(=O)O1)CC/C=C(\C)/CCC=C(C)C)C2=C(C=CC(=C2)O)O
• InChI: InChI=1S/C23H30O5/c1-5-27-23(20-14-19(24)12-13-21(20)25)15-18(22(26)28-23)11-7-10-17(4)9-6-8-16(2)3/h8,10,12-15,24-25H,5-7,9,11H2,1-4H3/b17-10+
• InChI Key: OEZBWVDBROYJOW-LICLKQGHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₅
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20932405 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.24
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• (+/-)-dayaolingzhiol E
• BDBM50591611

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	-	0.5416	54.16%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8823	88.23%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8259	82.59%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9762	97.62%
P-glycoprotein inhibitior	+	0.7048	70.48%
P-glycoprotein substrate	-	0.7011	70.11%
CYP3A4 substrate	+	0.6178	61.78%
CYP2C9 substrate	-	0.6005	60.05%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	+	0.7610	76.10%
CYP2C9 inhibition	+	0.6417	64.17%
CYP2C19 inhibition	+	0.6898	68.98%
CYP2D6 inhibition	-	0.8299	82.99%
CYP1A2 inhibition	+	0.7706	77.06%
CYP2C8 inhibition	+	0.5119	51.19%
CYP inhibitory promiscuity	+	0.8325	83.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8050	80.50%
Skin irritation	-	0.7794	77.94%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4583	45.83%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7259	72.59%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.7154	71.54%
Acute Oral Toxicity (c)	III	0.4576	45.76%
Estrogen receptor binding	+	0.8723	87.23%
Androgen receptor binding	+	0.6743	67.43%
Thyroid receptor binding	+	0.7552	75.52%
Glucocorticoid receptor binding	+	0.8043	80.43%
Aromatase binding	+	0.6774	67.74%
PPAR gamma	+	0.6835	68.35%
Honey bee toxicity	-	0.7802	78.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.95%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.61%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.07%	90.00%
CHEMBL236	P41143	Delta opioid receptor	88.68%	99.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.06%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.68%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.56%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.96%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682212
• LOTUS: LTS0022340
• wikiData: Q105190700