Koninginin S

Details

• Internal ID: 8060f2a1-d0f9-4b14-8fd7-d186af94671e
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2S,5S)-5-hydroxy-2-(8-hydroxy-2-oxooctyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
• InChI: InChI=1S/C16H24O5/c17-8-4-2-1-3-5-11(18)9-12-10-13-15(21-12)7-6-14(19)16(13)20/h12,14,17,19H,1-10H2/t12-,14+/m1/s1
• InChI Key: MPEOJJODDUIQBZ-OCCSQVGLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	-	0.5740	57.40%
Blood Brain Barrier	-	0.5095	50.95%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8452	84.52%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9738	97.38%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6363	63.63%
BSEP inhibitior	-	0.7036	70.36%
P-glycoprotein inhibitior	-	0.8176	81.76%
P-glycoprotein substrate	-	0.7761	77.61%
CYP3A4 substrate	+	0.5163	51.63%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8239	82.39%
CYP3A4 inhibition	-	0.9140	91.40%
CYP2C9 inhibition	-	0.8848	88.48%
CYP2C19 inhibition	-	0.8986	89.86%
CYP2D6 inhibition	-	0.9091	90.91%
CYP1A2 inhibition	-	0.7530	75.30%
CYP2C8 inhibition	-	0.8019	80.19%
CYP inhibitory promiscuity	-	0.9244	92.44%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9648	96.48%
Eye irritation	+	0.5836	58.36%
Skin irritation	-	0.6837	68.37%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4068	40.68%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5167	51.67%
skin sensitisation	-	0.8788	87.88%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5351	53.51%
Acute Oral Toxicity (c)	III	0.5137	51.37%
Estrogen receptor binding	+	0.6471	64.71%
Androgen receptor binding	-	0.5075	50.75%
Thyroid receptor binding	+	0.5620	56.20%
Glucocorticoid receptor binding	+	0.5916	59.16%
Aromatase binding	-	0.6692	66.92%
PPAR gamma	+	0.6831	68.31%
Honey bee toxicity	-	0.9028	90.28%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5489	54.89%
Fish aquatic toxicity	+	0.7332	73.32%

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	97.22%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	93.99%	95.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.29%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.31%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.33%	95.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.07%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.08%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.61%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.65%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.48%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.59%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.50%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591612
• LOTUS: LTS0057152
• wikiData: Q105169457