Hlxidwoxfiyqox-iclposbmsa-

Details

• Internal ID: 9a6782fa-c2ec-4ead-b228-ca2ffb7c44a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4R,5S,6R)-2-[2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C15H26O8/c16-5-9-2-1-8(10(9)6-17)3-4-22-15-14(21)13(20)12(19)11(7-18)23-15/h9,11-21H,1-7H2/t9-,11-,12-,13-,14-,15-/m1/s1
• InChI Key: HLXIDWOXFIYQOX-ICLPOSBMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₈
• Molecular Weight: 334.36 g/mol
• Exact Mass: 334.16276778 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -2.12
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

• InChI=1/C15H26O8/c16-5-9-2-1-8(10(9)6-17)3-4-22-15-14(21)13(20)12(19)11(7-18)23-15/h9,11-21H,1-7H2/t9-,11-,12-,13-,14-,15-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8209	82.09%
Caco-2	-	0.8350	83.50%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8344	83.44%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8595	85.95%
P-glycoprotein inhibitior	-	0.9256	92.56%
P-glycoprotein substrate	-	0.9176	91.76%
CYP3A4 substrate	+	0.5321	53.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8229	82.29%
CYP3A4 inhibition	-	0.9764	97.64%
CYP2C9 inhibition	-	0.8910	89.10%
CYP2C19 inhibition	-	0.8086	80.86%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	-	0.8612	86.12%
CYP2C8 inhibition	-	0.6898	68.98%
CYP inhibitory promiscuity	-	0.8682	86.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7170	71.70%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8271	82.71%
Skin irritation	-	0.8153	81.53%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4869	48.69%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5975	59.75%
Acute Oral Toxicity (c)	III	0.4780	47.80%
Estrogen receptor binding	-	0.7143	71.43%
Androgen receptor binding	-	0.5389	53.89%
Thyroid receptor binding	+	0.5797	57.97%
Glucocorticoid receptor binding	-	0.6193	61.93%
Aromatase binding	+	0.5576	55.76%
PPAR gamma	-	0.5445	54.45%
Honey bee toxicity	-	0.8506	85.06%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	97.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.10%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.28%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.82%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.48%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.70%	99.17%
CHEMBL3589	P55263	Adenosine kinase	82.24%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.13%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.09%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.02%	91.71%
CHEMBL1977	P11473	Vitamin D receptor	80.17%	99.43%

Plants that contains it

• Cerbera odollam

Cross-Links

• PubChem: 21672439
• LOTUS: LTS0140904
• wikiData: Q105030374