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

Details

• Internal ID: 7e6accf0-b36c-42f6-9fc3-840603ba1991
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2,3,5-trihydroxy-4,6-dimethoxycyclohexyl) 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChI: InChI=1S/C31H46O13/c1-14(2)7-9-16-11-18(30(39)43-29-23(36)22(35)27(40-5)25(38)28(29)41-6)12-17(10-8-15(3)4)26(16)44-31-24(37)21(34)20(33)19(13-32)42-31/h7-8,11-12,19-25,27-29,31-38H,9-10,13H2,1-6H3
• InChI Key: GEKDZZCLBIWOIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₃
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.29384152 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.47
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7575	75.75%
Caco-2	-	0.8550	85.50%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7670	76.70%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8157	81.57%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8363	83.63%
P-glycoprotein inhibitior	+	0.6438	64.38%
P-glycoprotein substrate	-	0.8240	82.40%
CYP3A4 substrate	+	0.5887	58.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.8903	89.03%
CYP2C9 inhibition	-	0.6811	68.11%
CYP2C19 inhibition	-	0.5315	53.15%
CYP2D6 inhibition	-	0.7519	75.19%
CYP1A2 inhibition	-	0.5136	51.36%
CYP2C8 inhibition	-	0.5727	57.27%
CYP inhibitory promiscuity	-	0.6189	61.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7988	79.88%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9114	91.14%
Skin irritation	-	0.8181	81.81%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6817	68.17%
Micronuclear	-	0.6126	61.26%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	-	0.8122	81.22%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7094	70.94%
Acute Oral Toxicity (c)	III	0.6339	63.39%
Estrogen receptor binding	+	0.7022	70.22%
Androgen receptor binding	+	0.5245	52.45%
Thyroid receptor binding	-	0.5448	54.48%
Glucocorticoid receptor binding	+	0.6135	61.35%
Aromatase binding	-	0.5455	54.55%
PPAR gamma	+	0.6756	67.56%
Honey bee toxicity	-	0.7864	78.64%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8155	81.55%
Fish aquatic toxicity	+	0.9559	95.59%

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	97.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.12%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.08%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.35%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.59%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.65%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.31%	85.14%
CHEMBL4208	P20618	Proteasome component C5	80.95%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.34%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.11%	97.28%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 73816121
• LOTUS: LTS0264640
• wikiData: Q105007197