3,6-Anhydro-L-galactose dimethyl acetal

Details

• Internal ID: a3c8e21c-12bf-4580-9bb8-25fbb45faeb5
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (2R,3R,4S)-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolane-3,4-diol
• SMILES (Canonical): COC(C(C1C(C(CO1)O)O)O)OC
• SMILES (Isomeric): COC([C@H]([C@H]1[C@@H]([C@H](CO1)O)O)O)OC
• InChI: InChI=1S/C8H16O6/c1-12-8(13-2)6(11)7-5(10)4(9)3-14-7/h4-11H,3H2,1-2H3/t4-,5+,6-,7+/m0/s1
• InChI Key: NEVJSDCAIXBUDB-BNHYGAARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₆
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.09468823 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.91
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6541	65.41%
Caco-2	-	0.8150	81.50%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6157	61.57%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9664	96.64%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9535	95.35%
P-glycoprotein inhibitior	-	0.9436	94.36%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	-	0.5347	53.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8107	81.07%
CYP3A4 inhibition	-	0.9700	97.00%
CYP2C9 inhibition	-	0.9374	93.74%
CYP2C19 inhibition	-	0.9453	94.53%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.8918	89.18%
CYP2C8 inhibition	-	0.9635	96.35%
CYP inhibitory promiscuity	-	0.9446	94.46%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6672	66.72%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.9488	94.88%
Skin irritation	-	0.8299	82.99%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6318	63.18%
Micronuclear	-	0.6426	64.26%
Hepatotoxicity	-	0.6420	64.20%
skin sensitisation	-	0.9204	92.04%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5479	54.79%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7885	78.85%
Acute Oral Toxicity (c)	III	0.4821	48.21%
Estrogen receptor binding	-	0.7609	76.09%
Androgen receptor binding	-	0.8261	82.61%
Thyroid receptor binding	+	0.5153	51.53%
Glucocorticoid receptor binding	-	0.6839	68.39%
Aromatase binding	-	0.7870	78.70%
PPAR gamma	-	0.7817	78.17%
Honey bee toxicity	-	0.5278	52.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.9009	90.09%

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	95.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.25%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.52%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.66%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 20835708
• LOTUS: LTS0246153
• wikiData: Q105178217