(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-ol

Details

• Internal ID: 04f5059c-024f-4595-8706-7683b273209b
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)oxolan-3-ol
• InChI: InChI=1S/C11H14O4/c1-14-10-6-7(2-3-8(10)12)11-9(13)4-5-15-11/h2-3,6,9,11-13H,4-5H2,1H3/t9-,11+/m1/s1
• InChI Key: OSBXMORUBIJRFQ-KOLCDFICSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9622	96.22%
Caco-2	+	0.5476	54.76%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8733	87.33%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9518	95.18%
P-glycoprotein inhibitior	-	0.9586	95.86%
P-glycoprotein substrate	-	0.9268	92.68%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4255	42.55%
CYP3A4 inhibition	-	0.9445	94.45%
CYP2C9 inhibition	-	0.6834	68.34%
CYP2C19 inhibition	-	0.7678	76.78%
CYP2D6 inhibition	-	0.9325	93.25%
CYP1A2 inhibition	+	0.5902	59.02%
CYP2C8 inhibition	-	0.6062	60.62%
CYP inhibitory promiscuity	-	0.5706	57.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5080	50.80%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.5327	53.27%
Skin irritation	-	0.7029	70.29%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6583	65.83%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8151	81.51%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7830	78.30%
Acute Oral Toxicity (c)	III	0.6872	68.72%
Estrogen receptor binding	-	0.5948	59.48%
Androgen receptor binding	-	0.7165	71.65%
Thyroid receptor binding	-	0.5418	54.18%
Glucocorticoid receptor binding	-	0.6464	64.64%
Aromatase binding	-	0.8694	86.94%
PPAR gamma	-	0.6349	63.49%
Honey bee toxicity	-	0.9562	95.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.7061	70.61%

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	99.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.80%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.06%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.46%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3438	Q05513	Protein kinase C zeta	89.51%	88.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.83%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.10%	97.14%
CHEMBL4208	P20618	Proteasome component C5	84.86%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.13%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.15%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.70%	94.00%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 162872075
• LOTUS: LTS0041752
• wikiData: Q105198771