Mellisol

Details

• Internal ID: 44a52dce-380a-4c5d-99fe-cc2f82a838a8
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,2S,4S,5R,8S,9R)-5-ethyl-2,8,9-trihydroxy-3,12-dioxatricyclo[6.2.2.04,9]dodecan-10-one
• InChI: InChI=1S/C12H18O6/c1-2-6-3-4-11(15)12(16)8(13)7(5-17-11)10(14)18-9(6)12/h6-7,9-10,14-16H,2-5H2,1H3/t6-,7+,9+,10+,11+,12+/m1/s1
• InChI Key: QCQXKQQKNBNWGY-QWNZBCQASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₆
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.11033829 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.84
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8656	86.56%
Caco-2	-	0.8016	80.16%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8090	80.90%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.8905	89.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8762	87.62%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.7629	76.29%
CYP3A4 substrate	+	0.5670	56.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8284	82.84%
CYP3A4 inhibition	-	0.9334	93.34%
CYP2C9 inhibition	-	0.9526	95.26%
CYP2C19 inhibition	-	0.8820	88.20%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.8637	86.37%
CYP2C8 inhibition	-	0.8635	86.35%
CYP inhibitory promiscuity	-	0.9860	98.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9435	94.35%
Skin irritation	-	0.6684	66.84%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8126	81.26%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5618	56.18%
skin sensitisation	-	0.9017	90.17%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5920	59.20%
Acute Oral Toxicity (c)	III	0.4622	46.22%
Estrogen receptor binding	+	0.6883	68.83%
Androgen receptor binding	+	0.5921	59.21%
Thyroid receptor binding	-	0.4920	49.20%
Glucocorticoid receptor binding	+	0.6125	61.25%
Aromatase binding	-	0.6874	68.74%
PPAR gamma	-	0.6559	65.59%
Honey bee toxicity	-	0.8947	89.47%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8205	82.05%

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	96.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.66%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.75%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.01%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.78%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.12%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101136222
• LOTUS: LTS0268451
• wikiData: Q77382272