Hydroxysafrole

Details

• Internal ID: 55019cd8-0c0d-43ac-8c70-56605bfbfe7b
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 5-prop-2-enyl-1,3-benzodioxol-2-ol
• InChI: InChI=1S/C10H10O3/c1-2-3-7-4-5-8-9(6-7)13-10(11)12-8/h2,4-6,10-11H,1,3H2
• InChI Key: QBHHHYLGMCHHJF-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8588	85.88%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5440	54.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8925	89.25%
P-glycoprotein inhibitior	-	0.9528	95.28%
P-glycoprotein substrate	-	0.9563	95.63%
CYP3A4 substrate	-	0.6722	67.22%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.5261	52.61%
CYP3A4 inhibition	-	0.8258	82.58%
CYP2C9 inhibition	-	0.7494	74.94%
CYP2C19 inhibition	-	0.6149	61.49%
CYP2D6 inhibition	-	0.8192	81.92%
CYP1A2 inhibition	+	0.5686	56.86%
CYP2C8 inhibition	-	0.6874	68.74%
CYP inhibitory promiscuity	-	0.5861	58.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8926	89.26%
Carcinogenicity (trinary)	Warning	0.4236	42.36%
Eye corrosion	-	0.8657	86.57%
Eye irritation	+	0.9448	94.48%
Skin irritation	+	0.5826	58.26%
Skin corrosion	-	0.8758	87.58%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6509	65.09%
Micronuclear	-	0.5201	52.01%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6461	64.61%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7994	79.94%
Acute Oral Toxicity (c)	III	0.5851	58.51%
Estrogen receptor binding	-	0.7797	77.97%
Androgen receptor binding	-	0.7263	72.63%
Thyroid receptor binding	-	0.7386	73.86%
Glucocorticoid receptor binding	-	0.9215	92.15%
Aromatase binding	-	0.6427	64.27%
PPAR gamma	-	0.6103	61.03%
Honey bee toxicity	-	0.7318	73.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9488	94.88%

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	91.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.60%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.73%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.24%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.63%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%

Plants that contains it

• Illicium difengpi

Cross-Links

• PubChem: 129650497
• LOTUS: LTS0247932
• wikiData: Q105217790