9-Hydroxythymol

Details

• Internal ID: 9d8faead-1b2b-4075-8d4e-4dfc4aef46c1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-(1-hydroxypropan-2-yl)-5-methylphenol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)CO)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(C)CO)O
• InChI: InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3
• InChI Key: CLJPRXFHCRIUKW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 61955-76-8
• 2-(1-hydroxypropan-2-yl)-5-methylphenol
• p-cymene-3,8-diol
• HY-N10925
• AKOS040762992
• CS-0637580

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.8457	84.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8601	86.01%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8845	88.45%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9614	96.14%
CYP3A4 substrate	-	0.7437	74.37%
CYP2C9 substrate	-	0.7336	73.36%
CYP2D6 substrate	-	0.7037	70.37%
CYP3A4 inhibition	-	0.7276	72.76%
CYP2C9 inhibition	-	0.8216	82.16%
CYP2C19 inhibition	-	0.5345	53.45%
CYP2D6 inhibition	-	0.8598	85.98%
CYP1A2 inhibition	+	0.8734	87.34%
CYP2C8 inhibition	-	0.9640	96.40%
CYP inhibitory promiscuity	-	0.5584	55.84%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6620	66.20%
Carcinogenicity (trinary)	Non-required	0.7188	71.88%
Eye corrosion	+	0.6474	64.74%
Eye irritation	+	0.6231	62.31%
Skin irritation	-	0.5650	56.50%
Skin corrosion	-	0.5202	52.02%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6373	63.73%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5946	59.46%
skin sensitisation	+	0.8870	88.70%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6999	69.99%
Acute Oral Toxicity (c)	III	0.5242	52.42%
Estrogen receptor binding	-	0.8952	89.52%
Androgen receptor binding	-	0.8179	81.79%
Thyroid receptor binding	-	0.8245	82.45%
Glucocorticoid receptor binding	-	0.9252	92.52%
Aromatase binding	-	0.8542	85.42%
PPAR gamma	-	0.8021	80.21%
Honey bee toxicity	-	0.9841	98.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8536	85.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.42%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.65%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	83.36%	93.18%

Plants that contains it

• Arnica sachalinensis
• Centipeda minima
• Eupatorium fortunei
• Inula salsoloides
• Kaunia longipetiolata
• Picradeniopsis schaffneri

Cross-Links

• PubChem: 14432748
• LOTUS: LTS0142990
• wikiData: Q104963515