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

Details

• Internal ID: 2a5253cd-a5ba-4857-aa3a-5f2a1d4c7d62
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 4-methoxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
• SMILES (Canonical): COC1C(C(C(C(C1O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1C(C(C(C(C1O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C25H44O21/c1-40-21-15(34)14(33)16(35)22(20(21)39)46-25-19(38)13(32)10(29)7(45-25)4-42-24-18(37)12(31)9(28)6(44-24)3-41-23-17(36)11(30)8(27)5(2-26)43-23/h5-39H,2-4H2,1H3
• InChI Key: UMROTOJYTIKHPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₄O₂₁
• Molecular Weight: 680.60 g/mol
• Exact Mass: 680.23750841 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: -9.10
• Atomic LogP (AlogP): -9.71
• H-Bond Acceptor: 21
• H-Bond Donor: 14
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9646	96.46%
Caco-2	-	0.8848	88.48%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6930	69.30%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7669	76.69%
P-glycoprotein inhibitior	-	0.5446	54.46%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	+	0.5138	51.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8417	84.17%
CYP3A4 inhibition	-	0.9727	97.27%
CYP2C9 inhibition	-	0.9381	93.81%
CYP2C19 inhibition	-	0.9144	91.44%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9587	95.87%
CYP2C8 inhibition	-	0.8829	88.29%
CYP inhibitory promiscuity	-	0.8830	88.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9167	91.67%
Skin irritation	-	0.8938	89.38%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.8854	88.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8162	81.62%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9498	94.98%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5586	55.86%
Acute Oral Toxicity (c)	III	0.4800	48.00%
Estrogen receptor binding	+	0.6651	66.51%
Androgen receptor binding	-	0.6395	63.95%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6489	64.89%
Aromatase binding	+	0.6441	64.41%
PPAR gamma	+	0.5687	56.87%
Honey bee toxicity	-	0.7622	76.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9347	93.47%

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	94.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	88.67%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.56%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%

Plants that contains it

• Vicia villosa

Cross-Links

• PubChem: 162978091
• LOTUS: LTS0009752
• wikiData: Q105275673