2-Butoxy-2-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: b991d1f6-510a-4161-aeb6-ca6f8d630aaf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCCCOC1(C(C(C(CO1)O)O)O)CO
• SMILES (Isomeric): CCCCOC1(C(C(C(CO1)O)O)O)CO
• InChI: InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3
• InChI Key: NAJPAGUETSZHOG-UHFFFAOYSA-N
• Popularity: 0 references 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: -1.00
• Atomic LogP (AlogP): -1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8135	81.35%
Caco-2	-	0.8328	83.28%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7714	77.14%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8897	88.97%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8736	87.36%
P-glycoprotein inhibitior	-	0.9674	96.74%
P-glycoprotein substrate	-	0.7314	73.14%
CYP3A4 substrate	+	0.5074	50.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8329	83.29%
CYP3A4 inhibition	-	0.9085	90.85%
CYP2C9 inhibition	-	0.9032	90.32%
CYP2C19 inhibition	-	0.8297	82.97%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.9065	90.65%
CYP2C8 inhibition	-	0.8573	85.73%
CYP inhibitory promiscuity	-	0.9697	96.97%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7177	71.77%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9358	93.58%
Skin irritation	-	0.7732	77.32%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.6108	61.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.7353	73.53%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7949	79.49%
skin sensitisation	-	0.9067	90.67%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6043	60.43%
Acute Oral Toxicity (c)	III	0.5188	51.88%
Estrogen receptor binding	-	0.8436	84.36%
Androgen receptor binding	-	0.7540	75.40%
Thyroid receptor binding	-	0.5382	53.82%
Glucocorticoid receptor binding	-	0.5976	59.76%
Aromatase binding	-	0.7905	79.05%
PPAR gamma	-	0.7504	75.04%
Honey bee toxicity	-	0.9704	97.04%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6059	60.59%
Fish aquatic toxicity	-	0.4248	42.48%

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	96.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.57%	99.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.64%	92.32%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.99%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.30%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.16%	93.56%

Plants that contains it

• Actinidia chinensis
• Diospyros kaki
• Machilus zuihoensis
• Opuntia ficus-indica
• Sparganium eurycarpum
• Syzygium levinei

Cross-Links

• PubChem: 13059905
• LOTUS: LTS0178488
• wikiData: Q105176353