2-(2-Hydroxy-4-methylphenyl)propane-1,3-diol

Details

• Internal ID: 8797e294-dcf8-4dde-a678-0cdd1fdc8bbd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-(2-hydroxy-4-methylphenyl)propane-1,3-diol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(CO)CO)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(CO)CO)O
• InChI: InChI=1S/C10H14O3/c1-7-2-3-9(10(13)4-7)8(5-11)6-12/h2-4,8,11-13H,5-6H2,1H3
• InChI Key: VDAHCJYGSPJUOO-UHFFFAOYSA-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): 60.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9530	95.30%
Caco-2	+	0.5793	57.93%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8455	84.55%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8664	86.64%
P-glycoprotein inhibitior	-	0.9795	97.95%
P-glycoprotein substrate	-	0.9694	96.94%
CYP3A4 substrate	-	0.7103	71.03%
CYP2C9 substrate	-	0.7336	73.36%
CYP2D6 substrate	-	0.7037	70.37%
CYP3A4 inhibition	-	0.8231	82.31%
CYP2C9 inhibition	-	0.8206	82.06%
CYP2C19 inhibition	-	0.7709	77.09%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.5448	54.48%
CYP2C8 inhibition	-	0.9532	95.32%
CYP inhibitory promiscuity	-	0.5950	59.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.6967	69.67%
Eye corrosion	-	0.8487	84.87%
Eye irritation	+	0.7706	77.06%
Skin irritation	+	0.5064	50.64%
Skin corrosion	-	0.7263	72.63%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6159	61.59%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5249	52.49%
skin sensitisation	+	0.6905	69.05%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6207	62.07%
Acute Oral Toxicity (c)	III	0.6764	67.64%
Estrogen receptor binding	-	0.8227	82.27%
Androgen receptor binding	-	0.7493	74.93%
Thyroid receptor binding	-	0.7728	77.28%
Glucocorticoid receptor binding	-	0.8863	88.63%
Aromatase binding	-	0.7461	74.61%
PPAR gamma	-	0.6333	63.33%
Honey bee toxicity	-	0.9751	97.51%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.6663	66.63%

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	91.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL4581	P52732	Kinesin-like protein 1	86.66%	93.18%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.04%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.13%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.88%	99.17%

Plants that contains it

• Perityle emoryi

Cross-Links

• PubChem: 14543614
• LOTUS: LTS0018376
• wikiData: Q105284052