2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3E,4S,6R)-3-ethylidene-2,6-dimethoxyoxan-4-yl]acetate

Details

• Internal ID: 85c3ecb9-a21e-4607-bd9a-e2d491d236ad
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl 2-[(2R,3E,4S,6R)-3-ethylidene-2,6-dimethoxyoxan-4-yl]acetate
• SMILES (Canonical): CC=C1C(CC(OC1OC)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O
• SMILES (Isomeric): C/C=C/1\[C@@H](C[C@@H](O[C@H]1OC)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O
• InChI: InChI=1S/C19H26O7/c1-4-14-13(11-18(23-2)26-19(14)24-3)10-17(22)25-8-7-12-5-6-15(20)16(21)9-12/h4-6,9,13,18-21H,7-8,10-11H2,1-3H3/b14-4+/t13-,18-,19-/m1/s1
• InChI Key: BLEXMCPFVJRZLB-YWDDYQKPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8059	80.59%
Caco-2	+	0.5333	53.33%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.9059	90.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7912	79.12%
P-glycoprotein inhibitior	-	0.6102	61.02%
P-glycoprotein substrate	-	0.6124	61.24%
CYP3A4 substrate	+	0.6115	61.15%
CYP2C9 substrate	-	0.5989	59.89%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.8133	81.33%
CYP2C9 inhibition	-	0.8135	81.35%
CYP2C19 inhibition	+	0.6442	64.42%
CYP2D6 inhibition	-	0.8178	81.78%
CYP1A2 inhibition	+	0.6949	69.49%
CYP2C8 inhibition	+	0.6825	68.25%
CYP inhibitory promiscuity	-	0.6541	65.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7814	78.14%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7344	73.44%
Skin irritation	-	0.8032	80.32%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4190	41.90%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	-	0.7519	75.19%
skin sensitisation	-	0.8029	80.29%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8026	80.26%
Acute Oral Toxicity (c)	III	0.5063	50.63%
Estrogen receptor binding	+	0.7416	74.16%
Androgen receptor binding	+	0.8289	82.89%
Thyroid receptor binding	+	0.5585	55.85%
Glucocorticoid receptor binding	+	0.6295	62.95%
Aromatase binding	-	0.4897	48.97%
PPAR gamma	+	0.7604	76.04%
Honey bee toxicity	-	0.7997	79.97%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9801	98.01%

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	99.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.19%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.05%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.05%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.04%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.48%	95.56%
CHEMBL3194	P02766	Transthyretin	83.25%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.40%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.30%	91.19%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 163189655
• LOTUS: LTS0089785
• wikiData: Q104937954