Hex(?1-6)Hex(?1-4)1,3,5-deoxy-keto-Pen2ulo

Details

• Internal ID: 6b21b596-b970-478d-9804-a48d047e1be2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentan-2-one
• SMILES (Canonical): CC(CC(=O)C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC(CC(=O)C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
• InChI: InChI=1S/C17H30O12/c1-6(19)3-7(2)27-17-15(25)13(23)11(21)9(29-17)5-26-16-14(24)12(22)10(20)8(4-18)28-16/h7-18,20-25H,3-5H2,1-2H3
• InChI Key: MKHQCEBFFUHHRN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₁₂
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.17372639 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -4.01
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9254	92.54%
Caco-2	-	0.8793	87.93%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7909	79.09%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8734	87.34%
P-glycoprotein inhibitior	-	0.8390	83.90%
P-glycoprotein substrate	-	0.9001	90.01%
CYP3A4 substrate	+	0.5151	51.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.9404	94.04%
CYP2C19 inhibition	-	0.9450	94.50%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.9500	95.00%
CYP2C8 inhibition	-	0.9402	94.02%
CYP inhibitory promiscuity	-	0.9116	91.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7137	71.37%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9410	94.10%
Skin irritation	-	0.8955	89.55%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5749	57.49%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6819	68.19%
skin sensitisation	-	0.9385	93.85%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6214	62.14%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	-	0.5574	55.74%
Androgen receptor binding	-	0.7386	73.86%
Thyroid receptor binding	-	0.5138	51.38%
Glucocorticoid receptor binding	-	0.5590	55.90%
Aromatase binding	+	0.7303	73.03%
PPAR gamma	-	0.4928	49.28%
Honey bee toxicity	-	0.8406	84.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9304	93.04%
Fish aquatic toxicity	-	0.6432	64.32%

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	97.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.67%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.26%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.93%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.85%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.73%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.47%	82.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.96%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.60%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.06%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.05%	86.92%

Plants that contains it

• Crescentia cujete

Cross-Links

• PubChem: 162871646
• LOTUS: LTS0251495
• wikiData: Q105166001