[4-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 1944d4ce-0c2f-499a-ad24-6d7da924a351
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)OC5C(C(CO5)(CO)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)OC5C(C(CO5)(CO)O)O)O)O
• InChI: InChI=1S/C34H44O19/c1-15-24(41)26(43)29(53-33-30(45)34(46,13-35)14-49-33)32(50-15)52-28-25(42)22(12-48-23(40)7-4-16-2-5-18(36)20(38)10-16)51-31(27(28)44)47-9-8-17-3-6-19(37)21(39)11-17/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3
• InChI Key: XQTBLJOROUNENZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₉
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.24767917 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.55
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5263	52.63%
Caco-2	-	0.8971	89.71%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8122	81.22%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8619	86.19%
P-glycoprotein inhibitior	+	0.6202	62.02%
P-glycoprotein substrate	+	0.5519	55.19%
CYP3A4 substrate	+	0.7033	70.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.8812	88.12%
CYP2C9 inhibition	-	0.8041	80.41%
CYP2C19 inhibition	-	0.8473	84.73%
CYP2D6 inhibition	-	0.8883	88.83%
CYP1A2 inhibition	-	0.8622	86.22%
CYP2C8 inhibition	+	0.7371	73.71%
CYP inhibitory promiscuity	-	0.7293	72.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5562	55.62%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.8045	80.45%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6593	65.93%
Micronuclear	-	0.6267	62.67%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8197	81.97%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.9386	93.86%
Acute Oral Toxicity (c)	III	0.7069	70.69%
Estrogen receptor binding	+	0.8057	80.57%
Androgen receptor binding	-	0.5066	50.66%
Thyroid receptor binding	+	0.5489	54.89%
Glucocorticoid receptor binding	+	0.5635	56.35%
Aromatase binding	+	0.5863	58.63%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.6917	69.17%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7829	78.29%

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	99.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.35%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.64%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	97.92%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.73%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.11%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.44%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.10%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.67%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.10%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	88.01%	94.73%
CHEMBL3194	P02766	Transthyretin	87.90%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.12%	96.61%
CHEMBL4208	P20618	Proteasome component C5	86.06%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.87%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.60%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.88%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	83.24%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.21%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.96%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.72%	91.19%

Plants that contains it

• Prostanthera melissifolia

Cross-Links

• PubChem: 163089580
• LOTUS: LTS0267223
• wikiData: Q105340019