2-Spiro[2,3,3a,6a-tetrahydrocyclopenta[b]furan-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-ylacetic acid

Details

• Internal ID: 35964df7-66e4-41c2-ad02-42215097d06d
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 2-spiro[2,3,3a,6a-tetrahydrocyclopenta[b]furan-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-ylacetic acid
• InChI: InChI=1S/C19H16O5/c20-17(21)10-12-9-13-14(22-12)7-8-19(13)23-15-5-1-3-11-4-2-6-16(24-19)18(11)15/h1-8,12-14H,9-10H2,(H,20,21)
• InChI Key: MFOCYSKXKXAQBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9587	95.87%
Caco-2	-	0.5851	58.51%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6568	65.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4701	47.01%
P-glycoprotein inhibitior	-	0.7560	75.60%
P-glycoprotein substrate	-	0.8687	86.87%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8189	81.89%
CYP3A4 inhibition	-	0.6376	63.76%
CYP2C9 inhibition	-	0.7664	76.64%
CYP2C19 inhibition	-	0.8094	80.94%
CYP2D6 inhibition	-	0.8365	83.65%
CYP1A2 inhibition	-	0.7535	75.35%
CYP2C8 inhibition	-	0.6321	63.21%
CYP inhibitory promiscuity	-	0.7030	70.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Danger	0.3880	38.80%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.9617	96.17%
Skin irritation	-	0.5227	52.27%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6634	66.34%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7059	70.59%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6560	65.60%
Acute Oral Toxicity (c)	III	0.3783	37.83%
Estrogen receptor binding	+	0.8789	87.89%
Androgen receptor binding	+	0.6050	60.50%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	+	0.8280	82.80%
Aromatase binding	+	0.8325	83.25%
PPAR gamma	+	0.7336	73.36%
Honey bee toxicity	-	0.9081	90.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9009	90.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.66%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	94.39%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.43%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.68%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.52%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.17%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.81%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162910120
• LOTUS: LTS0251006
• wikiData: Q104171637