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

Details

• Internal ID: a2eb5c6a-255f-4fab-8d93-bcf3883f808a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-(2,4,6-trihydroxy-3,5-dimethoxycyclohexyl)oxybenzoate
• InChI: InChI=1S/C31H46O13/c1-14(2)7-9-16-11-18(30(39)44-31-22(35)21(34)20(33)19(13-32)42-31)12-17(10-8-15(3)4)26(16)43-29-24(37)27(40-5)23(36)28(41-6)25(29)38/h7-8,11-12,19-25,27-29,31-38H,9-10,13H2,1-6H3
• InChI Key: HQNVUOXBXOHSRQ-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	-	0.8660	86.60%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7670	76.70%
OATP2B1 inhibitior	-	0.7216	72.16%
OATP1B1 inhibitior	+	0.7978	79.78%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8920	89.20%
P-glycoprotein inhibitior	+	0.6172	61.72%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	+	0.5760	57.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8347	83.47%
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	-	0.6086	60.86%
CYP inhibitory promiscuity	-	0.6189	61.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7988	79.88%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9042	90.42%
Skin irritation	-	0.8181	81.81%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6822	68.22%
Micronuclear	-	0.6126	61.26%
Hepatotoxicity	-	0.6342	63.42%
skin sensitisation	-	0.8122	81.22%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7656	76.56%
Acute Oral Toxicity (c)	III	0.6339	63.39%
Estrogen receptor binding	+	0.7421	74.21%
Androgen receptor binding	+	0.5262	52.62%
Thyroid receptor binding	-	0.5244	52.44%
Glucocorticoid receptor binding	+	0.5723	57.23%
Aromatase binding	-	0.5149	51.49%
PPAR gamma	+	0.6680	66.80%
Honey bee toxicity	-	0.8131	81.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
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	98.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.52%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.52%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.67%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.20%	96.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.73%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.58%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.80%	92.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.00%	89.34%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 162986114
• LOTUS: LTS0076246
• wikiData: Q105032346