Decarboxydivaricatic acid

Details

• Internal ID: a1be0cac-a40c-47e5-a49a-ef10750ecf1e
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-hydroxy-5-propylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
• InChI: InChI=1S/C20H24O5/c1-4-6-13-8-15(21)11-17(9-13)25-20(23)19-14(7-5-2)10-16(24-3)12-18(19)22/h8-12,21-22H,4-7H2,1-3H3
• InChI Key: GRRCMANLWQNHJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9627	96.27%
Caco-2	+	0.7545	75.45%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9034	90.34%
OATP2B1 inhibitior	-	0.7173	71.73%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9027	90.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5286	52.86%
P-glycoprotein inhibitior	-	0.4807	48.07%
P-glycoprotein substrate	-	0.7024	70.24%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6240	62.40%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.8541	85.41%
CYP2C9 inhibition	+	0.7093	70.93%
CYP2C19 inhibition	+	0.6524	65.24%
CYP2D6 inhibition	-	0.7982	79.82%
CYP1A2 inhibition	+	0.7006	70.06%
CYP2C8 inhibition	+	0.6262	62.62%
CYP inhibitory promiscuity	+	0.5863	58.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6854	68.54%
Carcinogenicity (trinary)	Non-required	0.6727	67.27%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.5891	58.91%
Skin irritation	-	0.8428	84.28%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6666	66.66%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5078	50.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4945	49.45%
Acute Oral Toxicity (c)	III	0.4567	45.67%
Estrogen receptor binding	+	0.7531	75.31%
Androgen receptor binding	+	0.6606	66.06%
Thyroid receptor binding	-	0.4886	48.86%
Glucocorticoid receptor binding	+	0.7530	75.30%
Aromatase binding	+	0.6349	63.49%
PPAR gamma	+	0.7837	78.37%
Honey bee toxicity	-	0.8118	81.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.87%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.53%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.72%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.22%	96.95%
CHEMBL2535	P11166	Glucose transporter	88.71%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.37%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.94%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.88%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.50%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.06%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583389
• LOTUS: LTS0194024
• wikiData: Q75059867