6-[(1S)-1-hydroxypropyl]-4-methoxy-5-methyl-2H-pyran-2-ol

Details

• Internal ID: edb56e49-875e-40ec-a37e-ead9f831f413
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 6-[(1S)-1-hydroxypropyl]-4-methoxy-5-methyl-2H-pyran-2-ol
• SMILES (Canonical): CCC(C1=C(C(=CC(O1)O)OC)C)O
• SMILES (Isomeric): CC[C@@H](C1=C(C(=CC(O1)O)OC)C)O
• InChI: InChI=1S/C10H16O4/c1-4-7(11)10-6(2)8(13-3)5-9(12)14-10/h5,7,9,11-12H,4H2,1-3H3/t7-,9?/m0/s1
• InChI Key: IEUUNRGQIOVSTM-JAVCKPHESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8709	87.09%
Caco-2	-	0.5326	53.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5897	58.97%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8987	89.87%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9121	91.21%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.9010	90.10%
CYP3A4 substrate	-	0.6053	60.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7992	79.92%
CYP3A4 inhibition	-	0.9216	92.16%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.6817	68.17%
CYP2D6 inhibition	-	0.9124	91.24%
CYP1A2 inhibition	-	0.9513	95.13%
CYP2C8 inhibition	-	0.8172	81.72%
CYP inhibitory promiscuity	-	0.7964	79.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8915	89.15%
Carcinogenicity (trinary)	Non-required	0.5482	54.82%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.7653	76.53%
Skin irritation	-	0.7114	71.14%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4902	49.02%
Micronuclear	+	0.5259	52.59%
Hepatotoxicity	+	0.5035	50.35%
skin sensitisation	-	0.7446	74.46%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7312	73.12%
Acute Oral Toxicity (c)	III	0.6620	66.20%
Estrogen receptor binding	-	0.7823	78.23%
Androgen receptor binding	-	0.8402	84.02%
Thyroid receptor binding	-	0.7148	71.48%
Glucocorticoid receptor binding	-	0.8211	82.11%
Aromatase binding	-	0.9163	91.63%
PPAR gamma	-	0.7758	77.58%
Honey bee toxicity	-	0.9049	90.49%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.6846	68.46%

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	95.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.84%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.71%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.76%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.45%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.44%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.32%	86.92%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.66%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	80.52%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44566906
• LOTUS: LTS0260448
• wikiData: Q105111974