CID 139589137

Details

• Internal ID: c7496b61-744e-4a90-89fb-4f866d375736
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: (1R,5R,6S)-2,5-dihydroxy-4-imino-5-(2-oxopropyl)-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylic acid
• InChI: InChI=1S/C10H11NO6/c1-3(12)2-10(16)7(11)4(9(14)15)5(13)6-8(10)17-6/h6,8,11,13,16H,2H2,1H3,(H,14,15)/t6-,8-,10+/m0/s1
• InChI Key: VKKYJXLQEGBUNY-KADJCCMJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₆
• Molecular Weight: 241.20 g/mol
• Exact Mass: 241.05863707 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.61
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6130	61.30%
Caco-2	-	0.8192	81.92%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3887	38.87%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9001	90.01%
P-glycoprotein inhibitior	-	0.9061	90.61%
P-glycoprotein substrate	-	0.8713	87.13%
CYP3A4 substrate	-	0.5446	54.46%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8867	88.67%
CYP3A4 inhibition	-	0.9456	94.56%
CYP2C9 inhibition	-	0.8772	87.72%
CYP2C19 inhibition	-	0.8199	81.99%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8368	83.68%
CYP2C8 inhibition	-	0.7875	78.75%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5790	57.90%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.5232	52.32%
Skin irritation	-	0.7177	71.77%
Skin corrosion	-	0.9120	91.20%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7291	72.91%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5186	51.86%
skin sensitisation	-	0.7632	76.32%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7260	72.60%
Acute Oral Toxicity (c)	III	0.5190	51.90%
Estrogen receptor binding	-	0.7696	76.96%
Androgen receptor binding	-	0.5905	59.05%
Thyroid receptor binding	-	0.6536	65.36%
Glucocorticoid receptor binding	-	0.7540	75.40%
Aromatase binding	-	0.6717	67.17%
PPAR gamma	+	0.6495	64.95%
Honey bee toxicity	-	0.9340	93.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7184	71.84%

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	96.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.59%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	89.45%	83.82%
CHEMBL2581	P07339	Cathepsin D	85.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.76%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.66%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589137
• LOTUS: LTS0097329
• wikiData: Q105287835