Pisumic acid

Details

• Internal ID: 911f1f68-c59a-4c7c-b6ca-c8e39eb42ec2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives
• IUPAC Name: (2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
• InChI: InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+
• InChI Key: GBHKILLDPRFXNU-UMCKCUICSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEBI:174703
• (2E,4E)-5-[1,4-DIHYDROXY-6-(HYDROXYMETHYL)-2,6-DIMETHYLCYCLOHEX-2-EN-1-YL]-3-METHYLPENTA-2,4-DIENOIC ACID

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9195	91.95%
Caco-2	+	0.5876	58.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7478	74.78%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9219	92.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6281	62.81%
P-glycoprotein inhibitior	-	0.9680	96.80%
P-glycoprotein substrate	-	0.7783	77.83%
CYP3A4 substrate	+	0.5896	58.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9054	90.54%
CYP3A4 inhibition	-	0.8871	88.71%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.8910	89.10%
CYP2C8 inhibition	-	0.8592	85.92%
CYP inhibitory promiscuity	-	0.9008	90.08%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.7147	71.47%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7242	72.42%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	-	0.5975	59.75%
skin sensitisation	-	0.6497	64.97%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7171	71.71%
Acute Oral Toxicity (c)	III	0.6988	69.88%
Estrogen receptor binding	-	0.5525	55.25%
Androgen receptor binding	-	0.5555	55.55%
Thyroid receptor binding	-	0.4907	49.07%
Glucocorticoid receptor binding	+	0.6379	63.79%
Aromatase binding	+	0.6656	66.56%
PPAR gamma	+	0.5451	54.51%
Honey bee toxicity	-	0.9043	90.43%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8115	81.15%

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	93.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.42%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	90.04%	90.17%
CHEMBL2061	P19793	Retinoid X receptor alpha	89.54%	91.67%
CHEMBL1870	P28702	Retinoid X receptor beta	88.18%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL2004	P48443	Retinoid X receptor gamma	85.02%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.48%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.37%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131752585
• LOTUS: LTS0106913
• wikiData: Q105005854