(1S,2S,4R,5R,6S)-5-[(1S)-1-hydroxyethyl]-1-(methylideneamino)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-ol

Details

• Internal ID: 5c8f561f-1374-4228-b117-946e78814662
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (1S,2S,4R,5R,6S)-5-[(1S)-1-hydroxyethyl]-1-(methylideneamino)-3,7-dioxatricyclo[4.1.0.02,4]heptan-5-ol
• InChI: InChI=1S/C8H11NO4/c1-3(10)7(11)4-5(12-4)8(9-2)6(7)13-8/h3-6,10-11H,2H2,1H3/t3-,4+,5-,6-,7+,8-/m0/s1
• InChI Key: GFUUKLRKPFBBHB-LXTFHKNLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁NO₄
• Molecular Weight: 185.18 g/mol
• Exact Mass: 185.06880783 g/mol
• Topological Polar Surface Area (TPSA): 77.90 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.32
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5509	55.09%
Caco-2	-	0.7839	78.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4758	47.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9540	95.40%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.8669	86.69%
CYP3A4 substrate	-	0.5263	52.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7842	78.42%
CYP3A4 inhibition	-	0.8531	85.31%
CYP2C9 inhibition	-	0.8442	84.42%
CYP2C19 inhibition	-	0.7252	72.52%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.7527	75.27%
CYP2C8 inhibition	-	0.9559	95.59%
CYP inhibitory promiscuity	-	0.8942	89.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.6551	65.51%
Skin irritation	-	0.7188	71.88%
Skin corrosion	-	0.9104	91.04%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8379	83.79%
Micronuclear	+	0.6168	61.68%
Hepatotoxicity	+	0.5292	52.92%
skin sensitisation	-	0.7650	76.50%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7067	70.67%
Acute Oral Toxicity (c)	III	0.5575	55.75%
Estrogen receptor binding	-	0.7308	73.08%
Androgen receptor binding	-	0.6437	64.37%
Thyroid receptor binding	-	0.5917	59.17%
Glucocorticoid receptor binding	-	0.6229	62.29%
Aromatase binding	+	0.5527	55.27%
PPAR gamma	-	0.7056	70.56%
Honey bee toxicity	-	0.7613	76.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.8197	81.97%

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	95.85%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.84%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.50%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.09%	95.58%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.29%	96.47%
CHEMBL1951	P21397	Monoamine oxidase A	82.02%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.67%	97.25%
CHEMBL2581	P07339	Cathepsin D	80.82%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190869
• LOTUS: LTS0018992
• wikiData: Q105007815