Ljuimtrkoodzaj-zqarslavsa-

Details

• Internal ID: e8afd3e3-e4c9-46cc-8fed-477572fd42bc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: [(1R,5S,6R)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CC(C2C(C1=O)O2)O
• SMILES (Isomeric): CC(=O)OCC1=C[C@@H]([C@@H]2[C@H](C1=O)O2)O
• InChI: InChI=1S/C9H10O5/c1-4(10)13-3-5-2-6(11)8-9(14-8)7(5)12/h2,6,8-9,11H,3H2,1H3/t6-,8+,9-/m0/s1
• InChI Key: LJUIMTRKOODZAJ-ZQARSLAVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₅
• Molecular Weight: 198.17 g/mol
• Exact Mass: 198.05282342 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• InChI=1/C9H10O5/c1-4(10)13-3-5-2-6(11)8-9(14-8)7(5)12/h2,6,8-9,11H,3H2,1H3/t6-,8+,9-/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9428	94.28%
Caco-2	-	0.8632	86.32%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7254	72.54%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8846	88.46%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9458	94.58%
P-glycoprotein inhibitior	-	0.9653	96.53%
P-glycoprotein substrate	-	0.9633	96.33%
CYP3A4 substrate	+	0.5286	52.86%
CYP2C9 substrate	-	0.7995	79.95%
CYP2D6 substrate	-	0.8911	89.11%
CYP3A4 inhibition	-	0.9567	95.67%
CYP2C9 inhibition	-	0.8227	82.27%
CYP2C19 inhibition	-	0.7899	78.99%
CYP2D6 inhibition	-	0.8910	89.10%
CYP1A2 inhibition	-	0.8577	85.77%
CYP2C8 inhibition	-	0.9256	92.56%
CYP inhibitory promiscuity	-	0.8678	86.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6682	66.82%
Eye corrosion	-	0.9593	95.93%
Eye irritation	-	0.7541	75.41%
Skin irritation	-	0.5690	56.90%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7692	76.92%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.7179	71.79%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.8021	80.21%
Acute Oral Toxicity (c)	III	0.3817	38.17%
Estrogen receptor binding	-	0.8332	83.32%
Androgen receptor binding	-	0.6898	68.98%
Thyroid receptor binding	-	0.9086	90.86%
Glucocorticoid receptor binding	-	0.8377	83.77%
Aromatase binding	-	0.8079	80.79%
PPAR gamma	-	0.8977	89.77%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9349	93.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.33%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.28%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21580226
• LOTUS: LTS0102174
• wikiData: Q105152819