(R)-4-(1-Hydroxyallyl)phenol

Details

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Internal ID da67739d-1d7b-4e9c-9e06-7a651b8444c3
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name 4-(1-hydroxyprop-2-enyl)phenol
SMILES (Canonical) C=CC(C1=CC=C(C=C1)O)O
SMILES (Isomeric) C=CC(C1=CC=C(C=C1)O)O
InChI InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h2-6,9-11H,1H2
InChI Key UGNPXYBKDPBTAZ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C9H10O2
Molecular Weight 150.17 g/mol
Exact Mass 150.068079557 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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612507-86-5
4-(1-hydroxyallyl)-phenol
53580-61-3
4-(1-Hydroxy-allyl)-phenol
SCHEMBL387119
CHEMBL181777
UGNPXYBKDPBTAZ-UHFFFAOYSA-N
4-(1-Hydroxy-2-propen-1-yl)phenol
SB47819
4-(1-HYDROXYPROP-2-EN-1-YL)PHENOL
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R)-4-(1-Hydroxyallyl)phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 + 0.8665 86.65%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6752 67.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.9532 95.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9717 97.17%
P-glycoprotein inhibitior - 0.9743 97.43%
P-glycoprotein substrate - 0.9670 96.70%
CYP3A4 substrate - 0.7682 76.82%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate + 0.3567 35.67%
CYP3A4 inhibition - 0.6093 60.93%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.6605 66.05%
CYP2D6 inhibition - 0.9652 96.52%
CYP1A2 inhibition - 0.7150 71.50%
CYP2C8 inhibition - 0.8631 86.31%
CYP inhibitory promiscuity - 0.6186 61.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5529 55.29%
Carcinogenicity (trinary) Non-required 0.5907 59.07%
Eye corrosion + 0.9089 90.89%
Eye irritation + 0.9973 99.73%
Skin irritation + 0.8706 87.06%
Skin corrosion + 0.7024 70.24%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8428 84.28%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation + 0.9804 98.04%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity - 0.5833 58.33%
Acute Oral Toxicity (c) II 0.5324 53.24%
Estrogen receptor binding - 0.6434 64.34%
Androgen receptor binding - 0.5879 58.79%
Thyroid receptor binding - 0.8048 80.48%
Glucocorticoid receptor binding - 0.7726 77.26%
Aromatase binding - 0.8454 84.54%
PPAR gamma - 0.6720 67.20%
Honey bee toxicity - 0.7296 72.96%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9061 90.61%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL242 Q92731 Estrogen receptor beta 95.92% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.02% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.16% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.88% 95.56%
CHEMBL3194 P02766 Transthyretin 81.70% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.19% 89.62%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.18% 85.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Alpinia galanga

Cross-Links

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PubChem 14018450
LOTUS LTS0016580
wikiData Q105272459