.para.Miltioic Acid

Details

• Internal ID: 17364b0c-2c26-4832-abc2-e2da965f7501
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 4',5,5-trimethyl-5'-oxospiro[13-oxatricyclo[6.3.2.01,6]tridec-10-ene-9,2'-furan]-11-carboxylic acid
• InChI: InChI=1S/C19H24O5/c1-11-8-19(24-16(11)22)9-12(15(20)21)18-6-4-5-17(2,3)13(18)7-14(19)23-10-18/h8-9,13-14H,4-7,10H2,1-3H3,(H,20,21)
• InChI Key: KFEXQOCBQUOLSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• .para.Miltioic Acid
• 4'-trimethyl-5'-oxo-spiro[[?]-2,2'-furan]carboxylic acid
• 4,5',5'-Trimethyl-5-oxo-5H-spiro[furan-2,9'-[13]oxatricyclo[6.3.2.0~1,6~]tridec[10]ene]-11'-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9662	96.62%
Caco-2	+	0.7417	74.17%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8728	87.28%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.4781	47.81%
P-glycoprotein inhibitior	-	0.7989	79.89%
P-glycoprotein substrate	-	0.7888	78.88%
CYP3A4 substrate	+	0.6246	62.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8915	89.15%
CYP3A4 inhibition	-	0.8638	86.38%
CYP2C9 inhibition	-	0.8710	87.10%
CYP2C19 inhibition	-	0.9102	91.02%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.7819	78.19%
CYP2C8 inhibition	+	0.6522	65.22%
CYP inhibitory promiscuity	-	0.9403	94.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5378	53.78%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8775	87.75%
Skin irritation	-	0.5154	51.54%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5239	52.39%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6434	64.34%
skin sensitisation	-	0.8350	83.50%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5202	52.02%
Acute Oral Toxicity (c)	III	0.6593	65.93%
Estrogen receptor binding	+	0.6390	63.90%
Androgen receptor binding	+	0.6134	61.34%
Thyroid receptor binding	+	0.5797	57.97%
Glucocorticoid receptor binding	+	0.6907	69.07%
Aromatase binding	+	0.5751	57.51%
PPAR gamma	+	0.5599	55.99%
Honey bee toxicity	-	0.8175	81.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5266	52.66%
Fish aquatic toxicity	+	0.9889	98.89%

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	96.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.12%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.03%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.68%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.74%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.69%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.47%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL5028	O14672	ADAM10	84.14%	97.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.38%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.51%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.14%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.38%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.23%	95.50%

Plants that contains it

• Salvia paramiltiorrhiza

Cross-Links

• PubChem: 495418
• LOTUS: LTS0111378
• wikiData: Q105140345