2-[2-[2-Hydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8990797f-8aab-45e5-8eea-71be7c5032c4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[2-[2-hydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)(C1CCC(=CC1O)CO)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC(C)(C1CCC(=CC1O)CO)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C16H28O8/c1-16(2,9-4-3-8(6-17)5-10(9)19)24-15-14(22)13(21)12(20)11(7-18)23-15/h5,9-15,17-22H,3-4,6-7H2,1-2H3
• InChI Key: QJAXMDRERHCOTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₈
• Molecular Weight: 348.39 g/mol
• Exact Mass: 348.17841785 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -1.73
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6677	66.77%
Caco-2	-	0.8090	80.90%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8747	87.47%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.8912	89.12%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6069	60.69%
BSEP inhibitior	-	0.9658	96.58%
P-glycoprotein inhibitior	-	0.8681	86.81%
P-glycoprotein substrate	-	0.9117	91.17%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	-	0.9576	95.76%
CYP2C9 inhibition	-	0.8049	80.49%
CYP2C19 inhibition	-	0.8325	83.25%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	-	0.8457	84.57%
CYP2C8 inhibition	-	0.7282	72.82%
CYP inhibitory promiscuity	-	0.8249	82.49%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6903	69.03%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9804	98.04%
Skin irritation	-	0.7658	76.58%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.6695	66.95%
Human Ether-a-go-go-Related Gene inhibition	-	0.4444	44.44%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6552	65.52%
skin sensitisation	-	0.8260	82.60%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7034	70.34%
Acute Oral Toxicity (c)	III	0.6591	65.91%
Estrogen receptor binding	-	0.5722	57.22%
Androgen receptor binding	-	0.5225	52.25%
Thyroid receptor binding	+	0.6311	63.11%
Glucocorticoid receptor binding	-	0.5767	57.67%
Aromatase binding	+	0.6966	69.66%
PPAR gamma	-	0.5996	59.96%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7982	79.82%

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	97.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.36%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.90%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.57%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.46%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.37%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.56%	99.17%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 162937833
• LOTUS: LTS0204519
• wikiData: Q105222519