(2,4,6-Trihydroxy-3,5-dimethoxycyclohexyl) 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate

Details

• Internal ID: 7ebab9bb-8107-463f-b76b-4d9786c721a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl) 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate
• SMILES (Canonical): CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)CC=C(C)C)C(=O)OC4C(C(C(C(C4O)OC)O)OC)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)CC=C(C)C)C(=O)OC4C(C(C(C(C4O)OC)O)OC)O)C
• InChI: InChI=1S/C36H54O17/c1-15(2)7-9-17-11-19(34(46)52-33-28(44)31(47-5)27(43)32(48-6)29(33)45)12-18(10-8-16(3)4)30(17)53-36-26(42)24(40)23(39)21(51-36)14-50-35-25(41)22(38)20(37)13-49-35/h7-8,11-12,20-29,31-33,35-45H,9-10,13-14H2,1-6H3
• InChI Key: YKZBDFFSLHTOBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₁₇
• Molecular Weight: 758.80 g/mol
• Exact Mass: 758.33610025 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -2.00
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7234	72.34%
Caco-2	-	0.8855	88.55%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7230	72.30%
OATP2B1 inhibitior	-	0.7239	72.39%
OATP1B1 inhibitior	+	0.8404	84.04%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8464	84.64%
P-glycoprotein inhibitior	+	0.6565	65.65%
P-glycoprotein substrate	-	0.6360	63.60%
CYP3A4 substrate	+	0.6421	64.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.9377	93.77%
CYP2C9 inhibition	-	0.8053	80.53%
CYP2C19 inhibition	-	0.7069	70.69%
CYP2D6 inhibition	-	0.7885	78.85%
CYP1A2 inhibition	-	0.7304	73.04%
CYP2C8 inhibition	+	0.4689	46.89%
CYP inhibitory promiscuity	-	0.8403	84.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7475	74.75%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9101	91.01%
Skin irritation	-	0.8122	81.22%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6669	66.69%
Micronuclear	-	0.6252	62.52%
Hepatotoxicity	-	0.6717	67.17%
skin sensitisation	-	0.7951	79.51%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8996	89.96%
Acute Oral Toxicity (c)	III	0.6568	65.68%
Estrogen receptor binding	+	0.7816	78.16%
Androgen receptor binding	-	0.4929	49.29%
Thyroid receptor binding	-	0.4881	48.81%
Glucocorticoid receptor binding	+	0.6067	60.67%
Aromatase binding	+	0.5344	53.44%
PPAR gamma	+	0.7294	72.94%
Honey bee toxicity	-	0.7985	79.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7655	76.55%
Fish aquatic toxicity	+	0.9460	94.60%

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	98.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.35%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.81%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.57%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.21%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.69%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.25%	83.82%
CHEMBL4208	P20618	Proteasome component C5	86.52%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.28%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.57%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.43%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.93%	97.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.71%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.57%	92.62%
CHEMBL5957	P21589	5'-nucleotidase	82.39%	97.78%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.34%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	81.69%	92.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.83%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.79%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.02%	90.17%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 73816125
• LOTUS: LTS0242254
• wikiData: Q105349981