Koninginin J

Details

• Internal ID: 11c08890-da64-45b6-8168-df72b8dcf49d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (2S,6S)-6-hydroxy-2-[(1S)-1-hydroxy-6-oxoheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
• InChI: InChI=1S/C16H24O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h12-13,15,18-19H,2-9H2,1H3/t12-,13-,15-/m0/s1
• InChI Key: JXHGVDMSZCJROO-YDHLFZDLSA-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: 0.60
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9674	96.74%
Caco-2	-	0.7129	71.29%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7777	77.77%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7724	77.24%
BSEP inhibitior	-	0.7113	71.13%
P-glycoprotein inhibitior	-	0.8446	84.46%
P-glycoprotein substrate	-	0.6324	63.24%
CYP3A4 substrate	+	0.5577	55.77%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.8361	83.61%
CYP3A4 inhibition	-	0.5796	57.96%
CYP2C9 inhibition	-	0.9252	92.52%
CYP2C19 inhibition	-	0.8693	86.93%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.7466	74.66%
CYP2C8 inhibition	-	0.9470	94.70%
CYP inhibitory promiscuity	-	0.9198	91.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6446	64.46%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8278	82.78%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5763	57.63%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8330	83.30%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5251	52.51%
Acute Oral Toxicity (c)	III	0.4212	42.12%
Estrogen receptor binding	+	0.6321	63.21%
Androgen receptor binding	-	0.5371	53.71%
Thyroid receptor binding	+	0.6119	61.19%
Glucocorticoid receptor binding	+	0.7169	71.69%
Aromatase binding	-	0.6463	64.63%
PPAR gamma	+	0.5347	53.47%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9644	96.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.50%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.43%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.83%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.61%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.16%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.59%	94.33%
CHEMBL4040	P28482	MAP kinase ERK2	83.39%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.20%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.76%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	82.12%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.33%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583113
• LOTUS: LTS0007510
• wikiData: Q75052948