Lithocarin D

Details

• Internal ID: 156bee01-81cb-4a9e-bd98-c8329724d5a0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: [(1R,4S)-6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-yl] acetate
• InChI: InChI=1S/C12H20O4/c1-7(13)15-9-8-5-6-12(4,10(9)14)16-11(8,2)3/h8-10,14H,5-6H2,1-4H3/t8-,9?,10?,12+/m0/s1
• InChI Key: YWJXOHMPDMTNNK-ULCALQBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8834	88.34%
Caco-2	+	0.5241	52.41%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7704	77.04%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9625	96.25%
P-glycoprotein inhibitior	-	0.9197	91.97%
P-glycoprotein substrate	-	0.9540	95.40%
CYP3A4 substrate	+	0.6240	62.40%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.8201	82.01%
CYP2C9 inhibition	-	0.8023	80.23%
CYP2C19 inhibition	-	0.8609	86.09%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	-	0.7482	74.82%
CYP2C8 inhibition	-	0.9063	90.63%
CYP inhibitory promiscuity	-	0.9734	97.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6240	62.40%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.5896	58.96%
Skin irritation	-	0.5518	55.18%
Skin corrosion	-	0.8365	83.65%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7412	74.12%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5047	50.47%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6448	64.48%
Acute Oral Toxicity (c)	III	0.7233	72.33%
Estrogen receptor binding	+	0.5922	59.22%
Androgen receptor binding	-	0.7819	78.19%
Thyroid receptor binding	-	0.6214	62.14%
Glucocorticoid receptor binding	-	0.7185	71.85%
Aromatase binding	-	0.8399	83.99%
PPAR gamma	-	0.6798	67.98%
Honey bee toxicity	-	0.8378	83.78%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.7853	78.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.02%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.20%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.80%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.11%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.72%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.64%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.87%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683444
• LOTUS: LTS0194245
• wikiData: Q105366859