Ido(b1-2b)D-Sorf

Details

• Internal ID: 0763a2d5-d099-4421-bf86-c080261757b2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5S,6S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
• SMILES (Isomeric): C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@@H]([C@H]([C@H](O2)CO)O)O)CO)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m0/s1
• InChI Key: CZMRCDWAGMRECN-GDQSFJPYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9717	97.17%
Caco-2	-	0.9401	94.01%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7807	78.07%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9660	96.60%
P-glycoprotein inhibitior	-	0.9248	92.48%
P-glycoprotein substrate	-	0.9754	97.54%
CYP3A4 substrate	-	0.5395	53.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9716	97.16%
CYP2C9 inhibition	-	0.9377	93.77%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.9425	94.25%
CYP2C8 inhibition	-	0.8776	87.76%
CYP inhibitory promiscuity	-	0.9258	92.58%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6557	65.57%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9769	97.69%
Skin irritation	-	0.8900	89.00%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5839	58.39%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.9750	97.50%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6294	62.94%
Acute Oral Toxicity (c)	IV	0.6148	61.48%
Estrogen receptor binding	-	0.8380	83.80%
Androgen receptor binding	-	0.6333	63.33%
Thyroid receptor binding	+	0.6016	60.16%
Glucocorticoid receptor binding	-	0.8495	84.95%
Aromatase binding	+	0.7186	71.86%
PPAR gamma	+	0.5919	59.19%
Honey bee toxicity	-	0.6870	68.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7350	73.50%
Fish aquatic toxicity	-	0.8502	85.02%

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	95.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.77%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	84.74%	95.93%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	84.03%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	83.62%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.24%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.26%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.19%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.68%	94.00%

Plants that contains it

• Genista corsica
• Marsdenia tomentosa
• Paeonia peregrina
• Polytrichum commune
• Pteris multifida
• Pycnandra acuminata
• Robinsonecio gerberifolius

Cross-Links

• PubChem: 93091914
• LOTUS: LTS0105692
• wikiData: Q104972894