7-Formylcyclopenta[c]pyran-4-carboxylic acid

Details

• Internal ID: 7a078dc7-cd29-4804-9854-5d00adbf9076
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 7-formylcyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): C1=C(C2=COC=C(C2=C1)C(=O)O)C=O
• SMILES (Isomeric): C1=C(C2=COC=C(C2=C1)C(=O)O)C=O
• InChI: InChI=1S/C10H6O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1-5H,(H,12,13)
• InChI Key: SAUXEYGZKWTNEU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₆O₄
• Molecular Weight: 190.15 g/mol
• Exact Mass: 190.02660867 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 65597-43-5
• DTXSID90822470

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9518	95.18%
Caco-2	+	0.7896	78.96%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5389	53.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8023	80.23%
OATP1B3 inhibitior	+	0.9757	97.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8962	89.62%
P-glycoprotein inhibitior	-	0.9615	96.15%
P-glycoprotein substrate	-	0.9683	96.83%
CYP3A4 substrate	-	0.7257	72.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.9169	91.69%
CYP2C9 inhibition	-	0.9122	91.22%
CYP2C19 inhibition	-	0.9408	94.08%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	+	0.5093	50.93%
CYP2C8 inhibition	-	0.7778	77.78%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8232	82.32%
Carcinogenicity (trinary)	Non-required	0.7308	73.08%
Eye corrosion	-	0.6316	63.16%
Eye irritation	+	0.9952	99.52%
Skin irritation	+	0.6956	69.56%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9298	92.98%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.7123	71.23%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5852	58.52%
Acute Oral Toxicity (c)	III	0.5028	50.28%
Estrogen receptor binding	-	0.7909	79.09%
Androgen receptor binding	+	0.5302	53.02%
Thyroid receptor binding	-	0.5660	56.60%
Glucocorticoid receptor binding	-	0.6011	60.11%
Aromatase binding	-	0.6352	63.52%
PPAR gamma	+	0.6152	61.52%
Honey bee toxicity	-	0.9628	96.28%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.8245	82.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.11%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.81%	87.67%
CHEMBL2581	P07339	Cathepsin D	90.08%	98.95%
CHEMBL3194	P02766	Transthyretin	89.98%	90.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.22%	98.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.26%	95.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.12%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.61%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.87%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.85%	90.24%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 71401376
• LOTUS: LTS0216700
• wikiData: Q82804998