Paralactonic acid E

Details

• Internal ID: bfb49c38-6078-4ffa-b193-6378047d9861
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters
• IUPAC Name: (3S,4S)-4-methyl-1-oxo-3-[(1E,3E)-penta-1,3-dienyl]-5-phenyl-3,4-dihydroisochromene-7-carboxylic acid
• SMILES (Canonical): CC=CC=CC1C(C2=C(C=C(C=C2C(=O)O1)C(=O)O)C3=CC=CC=C3)C
• SMILES (Isomeric): C/C=C/C=C/[C@H]1[C@H](C2=C(C=C(C=C2C(=O)O1)C(=O)O)C3=CC=CC=C3)C
• InChI: InChI=1S/C22H20O4/c1-3-4-6-11-19-14(2)20-17(15-9-7-5-8-10-15)12-16(21(23)24)13-18(20)22(25)26-19/h3-14,19H,1-2H3,(H,23,24)/b4-3+,11-6+/t14-,19+/m1/s1
• InChI Key: DAMIYZRHNWHJME-RIFTUHMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₄
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.5617	56.17%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7964	79.64%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7368	73.68%
P-glycoprotein inhibitior	+	0.7274	72.74%
P-glycoprotein substrate	-	0.8535	85.35%
CYP3A4 substrate	-	0.5308	53.08%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.9064	90.64%
CYP3A4 inhibition	-	0.7192	71.92%
CYP2C9 inhibition	+	0.7822	78.22%
CYP2C19 inhibition	-	0.7779	77.79%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	-	0.7557	75.57%
CYP2C8 inhibition	+	0.5609	56.09%
CYP inhibitory promiscuity	-	0.7446	74.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.8830	88.30%
Skin irritation	-	0.6399	63.99%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.5323	53.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8960	89.60%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.5332	53.32%
Estrogen receptor binding	+	0.7197	71.97%
Androgen receptor binding	+	0.7358	73.58%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7004	70.04%
Aromatase binding	+	0.6422	64.22%
PPAR gamma	+	0.5821	58.21%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9892	98.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.00%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.63%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.63%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.61%	89.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.35%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.29%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.87%	99.17%
CHEMBL5028	O14672	ADAM10	81.42%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.03%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683309
• LOTUS: LTS0159885
• wikiData: Q104973694