Phomopsuidiol

Details

• Internal ID: c2464cb5-b967-4406-9771-1ff15c1d1d45
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[(1R)-1-hydroxy-2-methoxyethyl]phenol
• SMILES (Canonical): COCC(C1=CC=C(C=C1)O)O
• SMILES (Isomeric): COC[C@@H](C1=CC=C(C=C1)O)O
• InChI: InChI=1S/C9H12O3/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,9-11H,6H2,1H3/t9-/m0/s1
• InChI Key: PETGYPBYTINWKW-VIFPVBQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• RefChem:173421
• CHEBI:215863
• (r)-4-(1-hydroxy-2-methoxyethyl)phenol
• 4-[(1R)-1-hydroxy-2-methoxyethyl]phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	+	0.6705	67.05%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8640	86.40%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8559	85.59%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9587	95.87%
P-glycoprotein inhibitior	-	0.9801	98.01%
P-glycoprotein substrate	-	0.8725	87.25%
CYP3A4 substrate	-	0.6573	65.73%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.3651	36.51%
CYP3A4 inhibition	-	0.9544	95.44%
CYP2C9 inhibition	-	0.9625	96.25%
CYP2C19 inhibition	-	0.8389	83.89%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.7597	75.97%
CYP2C8 inhibition	-	0.7920	79.20%
CYP inhibitory promiscuity	-	0.9426	94.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7924	79.24%
Carcinogenicity (trinary)	Non-required	0.6158	61.58%
Eye corrosion	-	0.9009	90.09%
Eye irritation	+	0.9539	95.39%
Skin irritation	-	0.7025	70.25%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7718	77.18%
Micronuclear	-	0.8135	81.35%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.5752	57.52%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6218	62.18%
Acute Oral Toxicity (c)	III	0.7273	72.73%
Estrogen receptor binding	-	0.6652	66.52%
Androgen receptor binding	-	0.6434	64.34%
Thyroid receptor binding	-	0.8210	82.10%
Glucocorticoid receptor binding	-	0.8023	80.23%
Aromatase binding	-	0.8646	86.46%
PPAR gamma	-	0.8157	81.57%
Honey bee toxicity	-	0.8578	85.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7245	72.45%

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	96.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	93.64%	98.35%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.22%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.73%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.35%	90.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.55%	91.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.44%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.78%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.42%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 96009185
• LOTUS: LTS0260288
• wikiData: Q105207340