Decarboxynorstenosporic acid

Details

• Internal ID: 45f9262e-8542-41a6-9ac8-f4d0861d0358
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-hydroxy-5-pentylphenyl) 2,4-dihydroxy-6-propylbenzoate
• InChI: InChI=1S/C21H26O5/c1-3-5-6-8-14-9-16(22)12-18(10-14)26-21(25)20-15(7-4-2)11-17(23)13-19(20)24/h9-13,22-24H,3-8H2,1-2H3
• InChI Key: FOKMFIBQVFELAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9604	96.04%
Caco-2	+	0.5215	52.15%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8779	87.79%
OATP2B1 inhibitior	-	0.5684	56.84%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.8989	89.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6065	60.65%
P-glycoprotein inhibitior	-	0.4718	47.18%
P-glycoprotein substrate	-	0.6621	66.21%
CYP3A4 substrate	+	0.5718	57.18%
CYP2C9 substrate	-	0.6121	61.21%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.7758	77.58%
CYP2C19 inhibition	+	0.6946	69.46%
CYP2D6 inhibition	-	0.6796	67.96%
CYP1A2 inhibition	+	0.5912	59.12%
CYP2C8 inhibition	+	0.6987	69.87%
CYP inhibitory promiscuity	+	0.7681	76.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7834	78.34%
Carcinogenicity (trinary)	Non-required	0.7316	73.16%
Eye corrosion	-	0.9881	98.81%
Eye irritation	+	0.6467	64.67%
Skin irritation	-	0.6966	69.66%
Skin corrosion	-	0.8380	83.80%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7093	70.93%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5240	52.40%
skin sensitisation	-	0.7198	71.98%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5835	58.35%
Acute Oral Toxicity (c)	III	0.4513	45.13%
Estrogen receptor binding	+	0.8620	86.20%
Androgen receptor binding	+	0.7691	76.91%
Thyroid receptor binding	+	0.5883	58.83%
Glucocorticoid receptor binding	+	0.8122	81.22%
Aromatase binding	+	0.7355	73.55%
PPAR gamma	+	0.8636	86.36%
Honey bee toxicity	-	0.8421	84.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7260	72.60%
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
CHEMBL2581	P07339	Cathepsin D	98.65%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.34%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.28%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.48%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.40%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.18%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.65%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.68%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.63%	97.29%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.38%	96.12%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.46%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.76%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.68%	94.42%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.08%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.01%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86191587
• LOTUS: LTS0014266
• wikiData: Q77500881