(4R,5R,6R)-3-butoxyoxepane-3,4,5,6-tetrol

Details

• Internal ID: 452be85d-b465-4701-a6f7-bf1bd4ead94f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (4R,5R,6R)-3-butoxyoxepane-3,4,5,6-tetrol
• SMILES (Canonical): CCCCOC1(COCC(C(C1O)O)O)O
• SMILES (Isomeric): CCCCOC1(COC[C@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C10H20O6/c1-2-3-4-16-10(14)6-15-5-7(11)8(12)9(10)13/h7-9,11-14H,2-6H2,1H3/t7-,8-,9-,10?/m1/s1
• InChI Key: RKNUEEMZJSUPGY-PBVVMKELSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₆
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5983	59.83%
Caco-2	-	0.6840	68.40%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6345	63.45%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8682	86.82%
P-glycoprotein inhibitior	-	0.9711	97.11%
P-glycoprotein substrate	-	0.6640	66.40%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7685	76.85%
CYP3A4 inhibition	-	0.8725	87.25%
CYP2C9 inhibition	-	0.8547	85.47%
CYP2C19 inhibition	-	0.7791	77.91%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.8545	85.45%
CYP2C8 inhibition	-	0.7994	79.94%
CYP inhibitory promiscuity	-	0.9843	98.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9694	96.94%
Skin irritation	-	0.7340	73.40%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7496	74.96%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7946	79.46%
skin sensitisation	-	0.8414	84.14%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6542	65.42%
Acute Oral Toxicity (c)	III	0.5209	52.09%
Estrogen receptor binding	-	0.7786	77.86%
Androgen receptor binding	-	0.7349	73.49%
Thyroid receptor binding	-	0.5483	54.83%
Glucocorticoid receptor binding	-	0.5887	58.87%
Aromatase binding	-	0.7970	79.70%
PPAR gamma	-	0.7787	77.87%
Honey bee toxicity	-	0.9695	96.95%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5048	50.48%
Fish aquatic toxicity	+	0.6809	68.09%

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	95.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.96%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.55%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.32%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.81%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.58%	92.32%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%

Plants that contains it

• Atriplex portulacoides

Cross-Links

• PubChem: 118727883
• LOTUS: LTS0114812
• wikiData: Q105238606