Toblerol D

Details

• Internal ID: 0b59ea83-fd1e-465f-964f-373fb57dab89
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one
• InChI: InChI=1S/C12H20O5/c1-3-4-7(13)10-11(17-10)9(14)8-5-6(2)12(15)16-8/h6-11,13-14H,3-5H2,1-2H3/t6-,7+,8-,9?,10-,11-/m0/s1
• InChI Key: ITUYXJWTHLWHML-JTFCSMHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₅
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.13107373 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9181	91.81%
Caco-2	-	0.6031	60.31%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7059	70.59%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9492	94.92%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9261	92.61%
P-glycoprotein inhibitior	-	0.9281	92.81%
P-glycoprotein substrate	-	0.7473	74.73%
CYP3A4 substrate	-	0.5142	51.42%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.8144	81.44%
CYP2C9 inhibition	-	0.9023	90.23%
CYP2C19 inhibition	-	0.8502	85.02%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	-	0.8501	85.01%
CYP2C8 inhibition	-	0.9702	97.02%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5943	59.43%
Eye corrosion	-	0.9580	95.80%
Eye irritation	-	0.9434	94.34%
Skin irritation	-	0.6495	64.95%
Skin corrosion	-	0.8170	81.70%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7648	76.48%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	-	0.8422	84.22%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5020	50.20%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4911	49.11%
Acute Oral Toxicity (c)	III	0.6115	61.15%
Estrogen receptor binding	-	0.7190	71.90%
Androgen receptor binding	-	0.7588	75.88%
Thyroid receptor binding	-	0.5239	52.39%
Glucocorticoid receptor binding	+	0.5606	56.06%
Aromatase binding	-	0.7449	74.49%
PPAR gamma	-	0.5673	56.73%
Honey bee toxicity	-	0.8767	87.67%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.6300	63.00%

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	95.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.03%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.64%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.88%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.38%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	83.79%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.00%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591529
• LOTUS: LTS0014269
• wikiData: Q105120313