galactopinitol B

Details

• Internal ID: e93078f6-ba1f-4c0e-acf2-f55959881634
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
• SMILES (Canonical): COC1C(C(C(C(C1O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
• SMILES (Isomeric): CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
• InChI: InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13+/m1/s1
• InChI Key: WFSVEMFCPALUBB-DVLBVPSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₁₁
• Molecular Weight: 356.32 g/mol
• Exact Mass: 356.13186158 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -5.36
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• 88199-72-8
• CHEBI:169058
• DTXSID301316619
• 2-O-b-D-Galactopyranoside 3-O-Methyl-D-chiro-inositol
• 2-O-b-D-Galactopyranoside 4-O-Methyl-D-chiro-inositol
• O-beta-D-Galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol
• (1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9303	93.03%
Caco-2	-	0.9212	92.12%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7032	70.32%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9521	95.21%
P-glycoprotein inhibitior	-	0.8933	89.33%
P-glycoprotein substrate	-	0.9734	97.34%
CYP3A4 substrate	-	0.5370	53.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8417	84.17%
CYP3A4 inhibition	-	0.9324	93.24%
CYP2C9 inhibition	-	0.9255	92.55%
CYP2C19 inhibition	-	0.9125	91.25%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.9480	94.80%
CYP2C8 inhibition	-	0.9379	93.79%
CYP inhibitory promiscuity	-	0.8439	84.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7053	70.53%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9692	96.92%
Skin irritation	-	0.8867	88.67%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3829	38.29%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9430	94.30%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5119	51.19%
Acute Oral Toxicity (c)	III	0.5340	53.40%
Estrogen receptor binding	-	0.8082	80.82%
Androgen receptor binding	-	0.7558	75.58%
Thyroid receptor binding	+	0.6431	64.31%
Glucocorticoid receptor binding	-	0.7429	74.29%
Aromatase binding	+	0.6006	60.06%
PPAR gamma	-	0.5431	54.31%
Honey bee toxicity	-	0.7584	75.84%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9066	90.66%

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	94.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.72%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	82.12%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%

Plants that contains it

• Glycine max
• Phaseolus vulgaris

Cross-Links

• PubChem: 101926786
• LOTUS: LTS0039215
• wikiData: Q104253274