8,9-Dihydroxy-10-isobutyryloxythymol

Details

• Internal ID: a1f51884-7d85-4535-b80b-82d064f73121
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: [2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate
• SMILES (Canonical): CC1=CC(=C(C=C1)C(CO)(COC(=O)C(C)C)O)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(CO)(COC(=O)C(C)C)O)O
• InChI: InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3
• InChI Key: HGIHDUILBYERQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 107109-97-7
• CHEMBL5190486
• AKOS040736383

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8314	83.14%
Caco-2	+	0.5516	55.16%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8466	84.66%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.9279	92.79%
CYP3A4 substrate	-	0.5812	58.12%
CYP2C9 substrate	+	0.5976	59.76%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.8932	89.32%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.9240	92.40%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.5121	51.21%
CYP2C8 inhibition	-	0.8353	83.53%
CYP inhibitory promiscuity	-	0.9381	93.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6247	62.47%
Eye corrosion	-	0.9938	99.38%
Eye irritation	+	0.5997	59.97%
Skin irritation	-	0.7836	78.36%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7475	74.75%
Micronuclear	-	0.7586	75.86%
Hepatotoxicity	+	0.5752	57.52%
skin sensitisation	-	0.6386	63.86%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6799	67.99%
Acute Oral Toxicity (c)	III	0.7880	78.80%
Estrogen receptor binding	+	0.6209	62.09%
Androgen receptor binding	+	0.6572	65.72%
Thyroid receptor binding	-	0.5710	57.10%
Glucocorticoid receptor binding	+	0.5990	59.90%
Aromatase binding	+	0.7089	70.89%
PPAR gamma	-	0.7169	71.69%
Honey bee toxicity	-	0.9240	92.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8068	80.68%

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	95.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.22%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.09%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.06%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.61%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.03%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.60%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.27%	90.93%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.99%	97.23%

Plants that contains it

• Aconitum kongboense
• Centipeda minima
• Eupatorium fortunei
• Inula japonica

Cross-Links

• PubChem: 14427472
• LOTUS: LTS0118074
• wikiData: Q105027764