Lanceaefolic acid

Details

• Internal ID: 764c6e6d-72a0-4607-9ba6-f3bb4d06faeb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoic acid
• InChI: InChI=1S/C12H12O5/c1-6(2)3-9(13)8-4-7(12(16)17)5-10(14)11(8)15/h3-5,14-15H,1-2H3,(H,16,17)
• InChI Key: VHWIAVGCDWNKCX-UHFFFAOYSA-N
• Popularity: 1 reference 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): 94.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL502294

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9742	97.42%
Caco-2	+	0.4890	48.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8684	86.84%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9347	93.47%
P-glycoprotein inhibitior	-	0.9654	96.54%
P-glycoprotein substrate	-	0.9330	93.30%
CYP3A4 substrate	-	0.7146	71.46%
CYP2C9 substrate	+	0.5731	57.31%
CYP2D6 substrate	-	0.9022	90.22%
CYP3A4 inhibition	-	0.9050	90.50%
CYP2C9 inhibition	+	0.7898	78.98%
CYP2C19 inhibition	-	0.6404	64.04%
CYP2D6 inhibition	-	0.8220	82.20%
CYP1A2 inhibition	-	0.6157	61.57%
CYP2C8 inhibition	-	0.8164	81.64%
CYP inhibitory promiscuity	-	0.8392	83.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7187	71.87%
Carcinogenicity (trinary)	Non-required	0.6822	68.22%
Eye corrosion	-	0.9448	94.48%
Eye irritation	+	0.9559	95.59%
Skin irritation	+	0.5147	51.47%
Skin corrosion	-	0.7210	72.10%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7963	79.63%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.6995	69.95%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6420	64.20%
Acute Oral Toxicity (c)	III	0.4982	49.82%
Estrogen receptor binding	+	0.7411	74.11%
Androgen receptor binding	+	0.6320	63.20%
Thyroid receptor binding	-	0.6503	65.03%
Glucocorticoid receptor binding	+	0.8467	84.67%
Aromatase binding	-	0.5211	52.11%
PPAR gamma	-	0.5276	52.76%
Honey bee toxicity	-	0.9511	95.11%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	94.76%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.62%	89.34%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.03%	87.67%
CHEMBL3194	P02766	Transthyretin	89.30%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.89%	94.42%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.43%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	86.39%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.92%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.44%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10868285
• LOTUS: LTS0124722
• wikiData: Q105286660