10-Ethenyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-oxa-6-thia-3-azatricyclo[7.4.0.03,7]tridec-1(13)-en-2-one

Details

• Internal ID: 6953e18c-f830-45fa-9b48-6477766b2bee
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 10-ethenyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-oxa-6-thia-3-azatricyclo[7.4.0.03,7]tridec-1(13)-en-2-one
• InChI: InChI=1S/C18H25NO8S/c1-2-8-9-5-12-19(3-4-28-12)16(24)10(9)7-25-17(8)27-18-15(23)14(22)13(21)11(6-20)26-18/h2,7-9,11-15,17-18,20-23H,1,3-6H2
• InChI Key: RMTHFMSBPWQULL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₈S
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.13008793 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6645	66.45%
Caco-2	-	0.8243	82.43%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6568	65.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8430	84.30%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8026	80.26%
P-glycoprotein inhibitior	-	0.8226	82.26%
P-glycoprotein substrate	-	0.7734	77.34%
CYP3A4 substrate	+	0.6274	62.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8548	85.48%
CYP3A4 inhibition	-	0.9822	98.22%
CYP2C9 inhibition	-	0.8090	80.90%
CYP2C19 inhibition	-	0.7869	78.69%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	-	0.7244	72.44%
CYP2C8 inhibition	-	0.7009	70.09%
CYP inhibitory promiscuity	-	0.7182	71.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4929	49.29%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9598	95.98%
Skin irritation	-	0.7496	74.96%
Skin corrosion	-	0.9166	91.66%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4131	41.31%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.8400	84.00%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7207	72.07%
Acute Oral Toxicity (c)	III	0.5621	56.21%
Estrogen receptor binding	+	0.7476	74.76%
Androgen receptor binding	+	0.5378	53.78%
Thyroid receptor binding	+	0.5711	57.11%
Glucocorticoid receptor binding	+	0.5542	55.42%
Aromatase binding	+	0.6057	60.57%
PPAR gamma	+	0.5665	56.65%
Honey bee toxicity	-	0.7258	72.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8443	84.43%

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	95.06%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.37%	86.92%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.76%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.60%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	87.22%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.08%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.02%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.87%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.16%	90.00%

Plants that contains it

• Lonicera xylosteum

Cross-Links

• PubChem: 4333465
• LOTUS: LTS0110000
• wikiData: Q105241046