3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

Details

• Internal ID: 53c7850c-f5ed-4cfd-b001-7bb4e59812ba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
• SMILES (Canonical): CC(C(C(CC=O)O)OC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): CC(C(C(CC=O)O)OC1C(C(C(C(O1)CO)O)O)O)O
• InChI: InChI=1S/C12H22O9/c1-5(15)11(6(16)2-3-13)21-12-10(19)9(18)8(17)7(4-14)20-12/h3,5-12,14-19H,2,4H2,1H3
• InChI Key: WTYMEKOAVKHRJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₉
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.12638228 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -3.50
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8767	87.67%
Caco-2	-	0.9186	91.86%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7575	75.75%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9688	96.88%
P-glycoprotein inhibitior	-	0.9084	90.84%
P-glycoprotein substrate	-	0.9439	94.39%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.9583	95.83%
CYP2C9 inhibition	-	0.9682	96.82%
CYP2C19 inhibition	-	0.9770	97.70%
CYP2D6 inhibition	-	0.9629	96.29%
CYP1A2 inhibition	-	0.9661	96.61%
CYP2C8 inhibition	-	0.9467	94.67%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7655	76.55%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9940	99.40%
Skin irritation	-	0.8423	84.23%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4742	47.42%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9199	91.99%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4617	46.17%
Acute Oral Toxicity (c)	IV	0.4968	49.68%
Estrogen receptor binding	-	0.4921	49.21%
Androgen receptor binding	-	0.6592	65.92%
Thyroid receptor binding	+	0.5171	51.71%
Glucocorticoid receptor binding	-	0.5443	54.43%
Aromatase binding	-	0.6362	63.62%
PPAR gamma	-	0.7708	77.08%
Honey bee toxicity	-	0.7858	78.58%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.8979	89.79%

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	95.26%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.45%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.15%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.12%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.01%	96.47%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.87%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.77%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.63%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.87%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.13%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.19%	89.00%

Plants that contains it

• Digitalis grandiflora
• Digitalis lanata
• Digitalis purpurea

Cross-Links

• PubChem: 163027237
• LOTUS: LTS0241334
• wikiData: Q105312869