Parritadial

Details

• Internal ID: 3efe9bee-08f0-4c05-9615-220880982843
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(1R,4aS,5S,8S,8aR)-5-acetyloxy-7,8-diformyl-8-hydroxy-4,4,8a-trimethyl-2,3,4a,5-tetrahydro-1H-naphthalen-1-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC(C2C1(C(C(=CC2OC(=O)C)C=O)(C=O)O)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@](C(=C[C@@H]2OC(=O)C)C=O)(C=O)O)C)(C)C
• InChI: InChI=1S/C19H26O7/c1-11(22)25-14-8-13(9-20)19(24,10-21)18(5)15(26-12(2)23)6-7-17(3,4)16(14)18/h8-10,14-16,24H,6-7H2,1-5H3/t14-,15+,16-,18-,19+/m0/s1
• InChI Key: WEBNABJUZWHBQV-JZFYCYHFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL526663

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.5432	54.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8013	80.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8286	82.86%
OATP1B3 inhibitior	+	0.8669	86.69%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6884	68.84%
P-glycoprotein inhibitior	-	0.5947	59.47%
P-glycoprotein substrate	-	0.7261	72.61%
CYP3A4 substrate	+	0.6437	64.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9111	91.11%
CYP3A4 inhibition	-	0.8013	80.13%
CYP2C9 inhibition	-	0.8402	84.02%
CYP2C19 inhibition	-	0.8586	85.86%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.6312	63.12%
CYP2C8 inhibition	-	0.6063	60.63%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5606	56.06%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9512	95.12%
Skin irritation	+	0.5805	58.05%
Skin corrosion	-	0.9268	92.68%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4522	45.22%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6385	63.85%
skin sensitisation	-	0.5820	58.20%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5875	58.75%
Acute Oral Toxicity (c)	III	0.6993	69.93%
Estrogen receptor binding	+	0.7792	77.92%
Androgen receptor binding	-	0.4889	48.89%
Thyroid receptor binding	+	0.5467	54.67%
Glucocorticoid receptor binding	-	0.4815	48.15%
Aromatase binding	+	0.5733	57.33%
PPAR gamma	+	0.5891	58.91%
Honey bee toxicity	-	0.8479	84.79%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9857	98.57%

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	97.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.59%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.48%	94.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.36%	97.25%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.56%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL5028	O14672	ADAM10	81.40%	97.50%

Plants that contains it

• Pleodendron costaricense

Cross-Links

• PubChem: 11844354
• LOTUS: LTS0253629
• wikiData: Q105302847