[(3S,4R,5R)-4,5-diethoxyoxolan-3-yl]methanol

Details

• Internal ID: 2761e421-7c48-4bab-a1b8-52b4bc5798c1
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: [(3S,4R,5R)-4,5-diethoxyoxolan-3-yl]methanol
• SMILES (Canonical): CCOC1C(COC1OCC)CO
• SMILES (Isomeric): CCO[C@@H]1[C@H](CO[C@H]1OCC)CO
• InChI: InChI=1S/C9H18O4/c1-3-11-8-7(5-10)6-13-9(8)12-4-2/h7-10H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
• InChI Key: VVVKYJHKJAFPDY-DJLDLDEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₄
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9088	90.88%
Caco-2	+	0.5904	59.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6604	66.04%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9456	94.56%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8633	86.33%
P-glycoprotein inhibitior	-	0.9541	95.41%
P-glycoprotein substrate	-	0.9200	92.00%
CYP3A4 substrate	-	0.5593	55.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8452	84.52%
CYP3A4 inhibition	-	0.9206	92.06%
CYP2C9 inhibition	-	0.8431	84.31%
CYP2C19 inhibition	-	0.7329	73.29%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.7238	72.38%
CYP2C8 inhibition	-	0.9528	95.28%
CYP inhibitory promiscuity	-	0.7573	75.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6503	65.03%
Eye corrosion	-	0.9565	95.65%
Eye irritation	-	0.5519	55.19%
Skin irritation	-	0.7967	79.67%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7134	71.34%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5020	50.20%
skin sensitisation	-	0.8551	85.51%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5397	53.97%
Acute Oral Toxicity (c)	III	0.6372	63.72%
Estrogen receptor binding	-	0.8387	83.87%
Androgen receptor binding	-	0.7380	73.80%
Thyroid receptor binding	-	0.5405	54.05%
Glucocorticoid receptor binding	-	0.8395	83.95%
Aromatase binding	-	0.8158	81.58%
PPAR gamma	-	0.7237	72.37%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.5731	57.31%

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	93.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.69%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.39%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.05%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.10%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	82.70%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.58%	86.92%
CHEMBL206	P03372	Estrogen receptor alpha	82.36%	97.64%

Plants that contains it

• Brachystemma calycinum

Cross-Links

• PubChem: 162881460
• LOTUS: LTS0048890
• wikiData: Q105297913