6,7-Dihydroxy-2-methoxy-3-methylidene-10-prop-1-enyl-2-azaspiro[4.5]dec-8-ene-1,4-dione

Details

• Internal ID: 329e6b25-36e2-4b55-810b-3b456bbf43f9
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones
• IUPAC Name: 6,7-dihydroxy-2-methoxy-3-methylidene-10-prop-1-enyl-2-azaspiro[4.5]dec-8-ene-1,4-dione
• InChI: InChI=1S/C14H17NO5/c1-4-5-9-6-7-10(16)12(18)14(9)11(17)8(2)15(20-3)13(14)19/h4-7,9-10,12,16,18H,2H2,1,3H3
• InChI Key: WNQTYOGJNYJANW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇NO₅
• Molecular Weight: 279.29 g/mol
• Exact Mass: 279.11067264 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8406	84.06%
Caco-2	-	0.6943	69.43%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4187	41.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9335	93.35%
P-glycoprotein inhibitior	-	0.8689	86.89%
P-glycoprotein substrate	-	0.7804	78.04%
CYP3A4 substrate	+	0.5610	56.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.7944	79.44%
CYP2C19 inhibition	-	0.7984	79.84%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	-	0.7816	78.16%
CYP2C8 inhibition	-	0.8950	89.50%
CYP inhibitory promiscuity	-	0.9193	91.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5086	50.86%
Eye corrosion	-	0.9736	97.36%
Eye irritation	-	0.9787	97.87%
Skin irritation	-	0.7592	75.92%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.6445	64.45%
Human Ether-a-go-go-Related Gene inhibition	-	0.8367	83.67%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8424	84.24%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6428	64.28%
Nephrotoxicity	+	0.6848	68.48%
Acute Oral Toxicity (c)	III	0.5492	54.92%
Estrogen receptor binding	-	0.5349	53.49%
Androgen receptor binding	-	0.6706	67.06%
Thyroid receptor binding	+	0.6232	62.32%
Glucocorticoid receptor binding	-	0.5127	51.27%
Aromatase binding	-	0.6327	63.27%
PPAR gamma	-	0.5761	57.61%
Honey bee toxicity	-	0.7399	73.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7255	72.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.00%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.21%	91.11%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.74%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.22%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72733394
• LOTUS: LTS0146055
• wikiData: Q105309242