6-[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

Details

• Internal ID: 929cce79-56aa-49dc-86d6-ff789e056fb4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(C(C3O)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(C(C3O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2
• InChI Key: MWNCPUNLDATDBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₁₆
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.16903493 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: -7.40
• Atomic LogP (AlogP): -8.19
• H-Bond Acceptor: 16
• H-Bond Donor: 12
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.9169	91.69%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8874	88.74%
P-glycoprotein inhibitior	-	0.8265	82.65%
P-glycoprotein substrate	-	0.9810	98.10%
CYP3A4 substrate	-	0.5556	55.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9260	92.60%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.8754	87.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7059	70.59%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4759	47.59%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	-	0.6185	61.85%
Androgen receptor binding	-	0.7106	71.06%
Thyroid receptor binding	+	0.6295	62.95%
Glucocorticoid receptor binding	-	0.6394	63.94%
Aromatase binding	+	0.7993	79.93%
PPAR gamma	+	0.5407	54.07%
Honey bee toxicity	-	0.6963	69.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.8800	88.00%

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	93.91%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.67%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.28%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.62%	83.57%
CHEMBL3589	P55263	Adenosine kinase	81.81%	98.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.54%	96.61%

Plants that contains it

• Beta vulgaris
• Strychnos moandaensis

Cross-Links

• PubChem: 18336749
• LOTUS: LTS0203351
• wikiData: Q105148845