2-[(2S)-2-hydroxypropyl]-5-methoxyphenol

Details

• Internal ID: c14dc96a-dabc-4e28-9694-661e01bce699
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-[(2S)-2-hydroxypropyl]-5-methoxyphenol
• SMILES (Canonical): CC(CC1=C(C=C(C=C1)OC)O)O
• SMILES (Isomeric): C[C@@H](CC1=C(C=C(C=C1)OC)O)O
• InChI: InChI=1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m0/s1
• InChI Key: JHAZVELQNMEUTR-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• EN300-1817215

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6650	66.50%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8793	87.93%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9314	93.14%
P-glycoprotein inhibitior	-	0.9781	97.81%
P-glycoprotein substrate	-	0.9257	92.57%
CYP3A4 substrate	-	0.6809	68.09%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4840	48.40%
CYP3A4 inhibition	-	0.9540	95.40%
CYP2C9 inhibition	-	0.9474	94.74%
CYP2C19 inhibition	-	0.6239	62.39%
CYP2D6 inhibition	-	0.8710	87.10%
CYP1A2 inhibition	-	0.5078	50.78%
CYP2C8 inhibition	-	0.8488	84.88%
CYP inhibitory promiscuity	-	0.8373	83.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7335	73.35%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.7540	75.40%
Eye irritation	-	0.5384	53.84%
Skin irritation	-	0.6192	61.92%
Skin corrosion	-	0.8583	85.83%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5145	51.45%
Micronuclear	-	0.7238	72.38%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	+	0.6803	68.03%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7175	71.75%
Acute Oral Toxicity (c)	III	0.7310	73.10%
Estrogen receptor binding	-	0.8338	83.38%
Androgen receptor binding	-	0.6251	62.51%
Thyroid receptor binding	-	0.7483	74.83%
Glucocorticoid receptor binding	-	0.8249	82.49%
Aromatase binding	-	0.8739	87.39%
PPAR gamma	-	0.6127	61.27%
Honey bee toxicity	-	0.9273	92.73%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7598	75.98%

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	96.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.67%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.38%	99.15%
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.24%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.95%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.87%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.96%	99.17%
CHEMBL2535	P11166	Glucose transporter	84.86%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.09%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.76%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.55%	90.24%
CHEMBL4581	P52732	Kinesin-like protein 1	81.22%	93.18%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.17%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.44%	92.62%

Plants that contains it

• Albizia julibrissin
• Anacardium occidentale
• Anchusa officinalis
• Caryopteris mongholica
• Dalbergia rubiginosa
• Euphorbia kansui
• Illicium verum
• Mappia nimmoniana
• Mesembryanthemum tortuosum
• Satureja atropatana

Cross-Links

• PubChem: 92475782
• NPASS: NPC51114
• LOTUS: LTS0010302
• wikiData: Q105127842