(5S,6Z)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

Details

• Internal ID: a374b511-331a-48ce-91b1-c84b163e1752
• Taxonomy: Organoheterocyclic compounds > Azolidines > Oxazolidines > Oxazolidinones
• IUPAC Name: (5S,6Z)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
• SMILES (Canonical): CC=C1C(C2C3C1=CCCN3C(=O)O2)O
• SMILES (Isomeric): C/C=C/1\[C@@H](C2C3C1=CCCN3C(=O)O2)O
• InChI: InChI=1S/C11H13NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h2,4,8-10,13H,3,5H2,1H3/b6-2-/t8?,9-,10?/m0/s1
• InChI Key: OJIUACOQFBQCDF-CUAPQSNMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₃
• Molecular Weight: 207.23 g/mol
• Exact Mass: 207.08954328 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.7551	75.51%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7392	73.92%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9533	95.33%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.7853	78.53%
CYP3A4 substrate	-	0.5297	52.97%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.7235	72.35%
CYP3A4 inhibition	-	0.9803	98.03%
CYP2C9 inhibition	-	0.8505	85.05%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	-	0.8582	85.82%
CYP1A2 inhibition	-	0.5501	55.01%
CYP2C8 inhibition	-	0.9578	95.78%
CYP inhibitory promiscuity	-	0.8873	88.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5295	52.95%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.7712	77.12%
Skin irritation	-	0.7355	73.55%
Skin corrosion	-	0.9081	90.81%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7752	77.52%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6800	68.00%
skin sensitisation	-	0.8354	83.54%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7049	70.49%
Acute Oral Toxicity (c)	III	0.5647	56.47%
Estrogen receptor binding	-	0.7446	74.46%
Androgen receptor binding	-	0.5302	53.02%
Thyroid receptor binding	-	0.7733	77.33%
Glucocorticoid receptor binding	-	0.7732	77.32%
Aromatase binding	-	0.8656	86.56%
PPAR gamma	-	0.7172	71.72%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5966	59.66%

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	90.44%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.05%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.88%	98.46%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.09%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163076610
• LOTUS: LTS0049689
• wikiData: Q105193113