Toblerol H

Details

• Internal ID: 03826bc0-2be2-4855-919d-1e2b382ef195
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2S,3R,5R)-2-[1-hydroxy-2-[(1S,2R)-2-hydroxycyclopropyl]ethyl]-5-propyloxolan-3-ol
• InChI: InChI=1S/C12H22O4/c1-2-3-8-6-11(15)12(16-8)10(14)5-7-4-9(7)13/h7-15H,2-6H2,1H3/t7-,8+,9+,10?,11+,12-/m0/s1
• InChI Key: UWAPUEALJOJXHQ-CDHYUEMISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8089	80.89%
Caco-2	-	0.7700	77.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5528	55.28%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9456	94.56%
P-glycoprotein inhibitior	-	0.9418	94.18%
P-glycoprotein substrate	-	0.8173	81.73%
CYP3A4 substrate	-	0.5567	55.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7200	72.00%
CYP3A4 inhibition	-	0.7663	76.63%
CYP2C9 inhibition	-	0.8173	81.73%
CYP2C19 inhibition	-	0.6954	69.54%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.7712	77.12%
CYP2C8 inhibition	-	0.9504	95.04%
CYP inhibitory promiscuity	-	0.7985	79.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5969	59.69%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.9477	94.77%
Skin irritation	-	0.5214	52.14%
Skin corrosion	-	0.8582	85.82%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6911	69.11%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6297	62.97%
skin sensitisation	-	0.8106	81.06%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5546	55.46%
Acute Oral Toxicity (c)	III	0.6392	63.92%
Estrogen receptor binding	-	0.6726	67.26%
Androgen receptor binding	-	0.8036	80.36%
Thyroid receptor binding	+	0.6032	60.32%
Glucocorticoid receptor binding	-	0.5079	50.79%
Aromatase binding	-	0.6279	62.79%
PPAR gamma	-	0.7377	73.77%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.4341	43.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.80%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	92.89%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.14%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.96%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.60%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.39%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.31%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	83.31%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.12%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	81.10%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.71%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591535
• LOTUS: LTS0099275
• wikiData: Q105280240