[3,4,5-Trihydroxy-6-(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enoxy)oxan-2-yl]methyl acetate

Details

• Internal ID: 0a7d25aa-c84d-4229-acf6-b196581c2bc6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [3,4,5-trihydroxy-6-(5-methyl-4-oxo-2-prop-1-en-2-ylhex-5-enoxy)oxan-2-yl]methyl acetate
• InChI: InChI=1S/C18H28O8/c1-9(2)12(6-13(20)10(3)4)7-25-18-17(23)16(22)15(21)14(26-18)8-24-11(5)19/h12,14-18,21-23H,1,3,6-8H2,2,4-5H3
• InChI Key: XDMRDCGPHBCDLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₈
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.17841785 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7007	70.07%
Caco-2	-	0.7866	78.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8115	81.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8896	88.96%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5511	55.11%
P-glycoprotein inhibitior	-	0.6677	66.77%
P-glycoprotein substrate	-	0.9073	90.73%
CYP3A4 substrate	+	0.5636	56.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8969	89.69%
CYP3A4 inhibition	-	0.9005	90.05%
CYP2C9 inhibition	-	0.8817	88.17%
CYP2C19 inhibition	-	0.8242	82.42%
CYP2D6 inhibition	-	0.8930	89.30%
CYP1A2 inhibition	-	0.8820	88.20%
CYP2C8 inhibition	-	0.8321	83.21%
CYP inhibitory promiscuity	-	0.9273	92.73%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7422	74.22%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.7514	75.14%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6788	67.88%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	-	0.6444	64.44%
skin sensitisation	-	0.8230	82.30%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6202	62.02%
Acute Oral Toxicity (c)	III	0.5547	55.47%
Estrogen receptor binding	+	0.6557	65.57%
Androgen receptor binding	-	0.6401	64.01%
Thyroid receptor binding	-	0.5098	50.98%
Glucocorticoid receptor binding	-	0.5412	54.12%
Aromatase binding	-	0.5896	58.96%
PPAR gamma	-	0.5425	54.25%
Honey bee toxicity	-	0.7595	75.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8826	88.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.28%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.15%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.77%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.46%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	88.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.06%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.92%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.99%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.80%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.72%	96.47%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.36%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.54%	95.89%

Plants that contains it

• Helenium donianum

Cross-Links

• PubChem: 163037998
• LOTUS: LTS0067235
• wikiData: Q105325905