Phomonol

Details

• Internal ID: 0bf83a5d-3c01-41e4-8b7d-9b9861275557
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one
• InChI: InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3/t8-,9+,10+,11-/m0/s1
• InChI Key: VNJOJEJARUEZQD-ZDCRXTMVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₄
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 1-[(2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl]propan-2-one
• 1-((2R,3S,4R,6S)-3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one
• RefChem:173345
• CHEBI:212874

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7418	74.18%
Caco-2	-	0.5761	57.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8206	82.06%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9275	92.75%
P-glycoprotein inhibitior	-	0.9448	94.48%
P-glycoprotein substrate	-	0.8040	80.40%
CYP3A4 substrate	-	0.5332	53.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7943	79.43%
CYP3A4 inhibition	-	0.7527	75.27%
CYP2C9 inhibition	-	0.9201	92.01%
CYP2C19 inhibition	-	0.8047	80.47%
CYP2D6 inhibition	-	0.9028	90.28%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	-	0.9616	96.16%
CYP inhibitory promiscuity	-	0.9796	97.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8685	86.85%
Skin irritation	-	0.6833	68.33%
Skin corrosion	-	0.9079	90.79%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7563	75.63%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7988	79.88%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5444	54.44%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	-	0.7474	74.74%
Androgen receptor binding	-	0.8442	84.42%
Thyroid receptor binding	-	0.5700	57.00%
Glucocorticoid receptor binding	+	0.5871	58.71%
Aromatase binding	-	0.8776	87.76%
PPAR gamma	-	0.7935	79.35%
Honey bee toxicity	-	0.9155	91.55%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7932	79.32%
Fish aquatic toxicity	+	0.6805	68.05%

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	96.55%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.44%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.16%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	88.34%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.44%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.69%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.84%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.82%	94.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.99%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.74%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71770343
• LOTUS: LTS0116574
• wikiData: Q77494940