Planaic acid

Details

• Internal ID: e08db119-9f80-4126-a380-e3e2c6bfb0fb
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-(2,4-dimethoxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
• InChI: InChI=1S/C27H36O7/c1-6-8-10-12-18-15-21(17-22(32-4)24(18)26(28)29)34-27(30)25-19(13-11-9-7-2)14-20(31-3)16-23(25)33-5/h14-17H,6-13H2,1-5H3,(H,28,29)
• InChI Key: FNJKTDQIJKLZGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₇
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24610348 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.10
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

• CHEBI:144291
• 4-(2,4-Dimethoxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	+	0.5998	59.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9039	90.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.8556	85.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8387	83.87%
P-glycoprotein inhibitior	+	0.8830	88.30%
P-glycoprotein substrate	-	0.6406	64.06%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	0.5742	57.42%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.7514	75.14%
CYP2C9 inhibition	+	0.5161	51.61%
CYP2C19 inhibition	-	0.5378	53.78%
CYP2D6 inhibition	-	0.8240	82.40%
CYP1A2 inhibition	+	0.5106	51.06%
CYP2C8 inhibition	+	0.6750	67.50%
CYP inhibitory promiscuity	-	0.6399	63.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6754	67.54%
Carcinogenicity (trinary)	Non-required	0.6798	67.98%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8774	87.74%
Skin irritation	-	0.8300	83.00%
Skin corrosion	-	0.9072	90.72%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7751	77.51%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6824	68.24%
skin sensitisation	-	0.9299	92.99%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5475	54.75%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6425	64.25%
Acute Oral Toxicity (c)	III	0.4564	45.64%
Estrogen receptor binding	+	0.8031	80.31%
Androgen receptor binding	+	0.6519	65.19%
Thyroid receptor binding	+	0.5861	58.61%
Glucocorticoid receptor binding	+	0.8337	83.37%
Aromatase binding	+	0.7043	70.43%
PPAR gamma	+	0.6104	61.04%
Honey bee toxicity	-	0.9275	92.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5480	54.80%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.78%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.46%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.28%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.81%	96.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.76%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.20%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.67%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.74%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.54%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.49%	96.95%
CHEMBL4208	P20618	Proteasome component C5	80.08%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12314357
• LOTUS: LTS0259574
• wikiData: Q104252383