Isoespintanol

Details

• Internal ID: 600150bc-648d-4e6a-8bba-f1bc29c33171
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2,5-dimethoxy-3-methyl-6-propan-2-ylphenol
• InChI: InChI=1S/C12H18O3/c1-7(2)10-9(14-4)6-8(3)12(15-5)11(10)13/h6-7,13H,1-5H3
• InChI Key: UTHUIRDJKTWFJW-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 135626-48-1
• 2,5-dimethoxy-3-methyl-6-propan-2-ylphenol
• RefChem:923692
• Phenol, 2,5-dimethoxy-3-methyl-6-(1-methylethyl)-
• 2,5-Dimethoxy-3-methyl-6-(propan-2-yl)phenol
• CHEMBL227764
• SCHEMBL17442883
• DTXSID70658971
• 2-ISOPROPYL-3,6-DIMETHOXY-5-METHYLPHENOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7111	71.11%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8921	89.21%
OATP2B1 inhibitior	-	0.8633	86.33%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7950	79.50%
P-glycoprotein inhibitior	-	0.9323	93.23%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.6066	60.66%
CYP2C9 substrate	-	0.5126	51.26%
CYP2D6 substrate	+	0.3887	38.87%
CYP3A4 inhibition	-	0.9278	92.78%
CYP2C9 inhibition	-	0.9683	96.83%
CYP2C19 inhibition	-	0.7590	75.90%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.5888	58.88%
CYP2C8 inhibition	-	0.8013	80.13%
CYP inhibitory promiscuity	-	0.7847	78.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	+	0.6554	65.54%
Eye irritation	+	0.8546	85.46%
Skin irritation	+	0.6121	61.21%
Skin corrosion	-	0.8240	82.40%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5208	52.08%
Micronuclear	-	0.6926	69.26%
Hepatotoxicity	+	0.5726	57.26%
skin sensitisation	-	0.5876	58.76%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.7507	75.07%
Acute Oral Toxicity (c)	III	0.8685	86.85%
Estrogen receptor binding	-	0.6900	69.00%
Androgen receptor binding	-	0.7618	76.18%
Thyroid receptor binding	-	0.5605	56.05%
Glucocorticoid receptor binding	-	0.7700	77.00%
Aromatase binding	-	0.7580	75.80%
PPAR gamma	-	0.7245	72.45%
Honey bee toxicity	-	0.9528	95.28%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8085	80.85%

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	94.13%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.29%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.64%	89.62%
CHEMBL4208	P20618	Proteasome component C5	85.51%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.43%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.85%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.58%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.18%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.14%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.19%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.15%	94.45%

Plants that contains it

• Oxandra xylopioides

Cross-Links

• PubChem: 44423029
• LOTUS: LTS0157451
• wikiData: Q82575456