Methylscutelloside

Details

• Internal ID: 10b3d9f1-045f-407b-a44d-d0de5b29c683
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
• InChI Key: PQSWEAAJVJWACO-AOXRJVLFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₁₁
• Molecular Weight: 394.37 g/mol
• Exact Mass: 394.14751164 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -3.74
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

• (2S,3R,4S,5S,6R)-2-(((1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo(5.3.1.04,8)undecan-9-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• RefChem:158305
• CHEMBL1779141

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7670	76.70%
Caco-2	-	0.8676	86.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.4500	45.00%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8898	88.98%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9440	94.40%
P-glycoprotein inhibitior	-	0.8911	89.11%
P-glycoprotein substrate	-	0.7596	75.96%
CYP3A4 substrate	+	0.6217	62.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8274	82.74%
CYP3A4 inhibition	-	0.9594	95.94%
CYP2C9 inhibition	-	0.9310	93.10%
CYP2C19 inhibition	-	0.8020	80.20%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.9132	91.32%
CYP2C8 inhibition	-	0.7010	70.10%
CYP inhibitory promiscuity	-	0.9608	96.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9641	96.41%
Skin irritation	-	0.8114	81.14%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3941	39.41%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9088	90.88%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5787	57.87%
Acute Oral Toxicity (c)	III	0.3640	36.40%
Estrogen receptor binding	-	0.5605	56.05%
Androgen receptor binding	-	0.5972	59.72%
Thyroid receptor binding	+	0.6821	68.21%
Glucocorticoid receptor binding	-	0.6359	63.59%
Aromatase binding	+	0.8064	80.64%
PPAR gamma	+	0.6505	65.05%
Honey bee toxicity	-	0.7071	70.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7195	71.95%

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	96.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.24%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.05%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.85%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 54586746
• NPASS: NPC170595
• LOTUS: LTS0050583
• wikiData: Q105213425