(-)-1-Hydroxyboivinianic acid

Details

• Internal ID: 174beb8d-d282-4426-a662-8dc165a5dbab
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid
• InChI: InChI=1S/C12H12O5/c1-12(5-4-10(14)17-12)8-3-2-7(11(15)16)6-9(8)13/h2-3,6,13H,4-5H2,1H3,(H,15,16)/t12-/m0/s1
• InChI Key: QBZZGMOAQWNCHR-LBPRGKRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9559	95.59%
Caco-2	+	0.5631	56.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8906	89.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9440	94.40%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9045	90.45%
CYP3A4 substrate	-	0.5401	54.01%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.8031	80.31%
CYP2C9 inhibition	-	0.6554	65.54%
CYP2C19 inhibition	-	0.8502	85.02%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.6704	67.04%
CYP2C8 inhibition	-	0.6663	66.63%
CYP inhibitory promiscuity	-	0.8889	88.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8211	82.11%
Carcinogenicity (trinary)	Non-required	0.5440	54.40%
Eye corrosion	-	0.9806	98.06%
Eye irritation	+	0.6831	68.31%
Skin irritation	-	0.5114	51.14%
Skin corrosion	-	0.7148	71.48%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8080	80.80%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5146	51.46%
skin sensitisation	-	0.8694	86.94%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6557	65.57%
Acute Oral Toxicity (c)	III	0.4545	45.45%
Estrogen receptor binding	-	0.5699	56.99%
Androgen receptor binding	-	0.6464	64.64%
Thyroid receptor binding	-	0.8211	82.11%
Glucocorticoid receptor binding	-	0.5371	53.71%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	-	0.6347	63.47%
Honey bee toxicity	-	0.9763	97.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9665	96.65%

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	97.64%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.44%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.33%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.50%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.45%	93.99%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.49%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.82%	99.23%
CHEMBL3194	P02766	Transthyretin	83.83%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.46%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.77%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.55%	94.42%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.06%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684273
• LOTUS: LTS0203339
• wikiData: Q105218112