Hydroxyespintanol

Details

• Internal ID: 9c0a5164-96d7-4aa3-8db4-c9d99b1acbe7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 6-(hydroxymethyl)-2,4-dimethoxy-3-propan-2-ylphenol
• SMILES (Canonical): CC(C)C1=C(C=C(C(=C1OC)O)CO)OC
• SMILES (Isomeric): CC(C)C1=C(C=C(C(=C1OC)O)CO)OC
• InChI: InChI=1S/C12H18O4/c1-7(2)10-9(15-3)5-8(6-13)11(14)12(10)16-4/h5,7,13-14H,6H2,1-4H3
• InChI Key: HRCWOXUPPIISQE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 6-(hydroxymethyl)-2,4-dimethoxy-3-propan-2-ylphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9459	94.59%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7891	78.91%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8273	82.73%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9286	92.86%
P-glycoprotein inhibitior	-	0.9373	93.73%
P-glycoprotein substrate	-	0.8772	87.72%
CYP3A4 substrate	-	0.5770	57.70%
CYP2C9 substrate	-	0.7519	75.19%
CYP2D6 substrate	-	0.6617	66.17%
CYP3A4 inhibition	-	0.7019	70.19%
CYP2C9 inhibition	-	0.7768	77.68%
CYP2C19 inhibition	-	0.7056	70.56%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.5336	53.36%
CYP2C8 inhibition	-	0.8265	82.65%
CYP inhibitory promiscuity	-	0.7296	72.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8423	84.23%
Carcinogenicity (trinary)	Non-required	0.7359	73.59%
Eye corrosion	-	0.9428	94.28%
Eye irritation	+	0.8143	81.43%
Skin irritation	-	0.7389	73.89%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7919	79.19%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	+	0.4851	48.51%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7171	71.71%
Acute Oral Toxicity (c)	III	0.7548	75.48%
Estrogen receptor binding	+	0.5325	53.25%
Androgen receptor binding	-	0.6432	64.32%
Thyroid receptor binding	-	0.5231	52.31%
Glucocorticoid receptor binding	-	0.6689	66.89%
Aromatase binding	-	0.6595	65.95%
PPAR gamma	-	0.7890	78.90%
Honey bee toxicity	-	0.9439	94.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6749	67.49%
Fish aquatic toxicity	+	0.6884	68.84%

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	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.54%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.24%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	86.74%	87.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.48%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.31%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.30%	92.62%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	84.48%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.28%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.73%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.06%	89.62%

Plants that contains it

• Uvaria scheffleri

Cross-Links

• PubChem: 16085790
• LOTUS: LTS0184175
• wikiData: Q105032579