[16-[3-[5-[4-[3,5-Dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

Details

• Internal ID: 7090c85c-d549-43d4-bd3d-88146b92346c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
• InChI: InChI=1S/C56H88O32S3/c1-24(2)12-11-17-55(9)46-29(80-26(4)57)20-54(8)28-13-14-33-52(5,6)34(16-18-53(33,7)27(28)15-19-56(46,54)51(65)87-55)83-50-45(37(60)32(21-76-50)88-91(72,73)74)86-47-39(62)38(61)42(25(3)79-47)84-49-41(64)44(36(59)31(82-49)23-78-90(69,70)71)85-48-40(63)43(75-10)35(58)30(81-48)22-77-89(66,67)68/h12-13,25,27,29-50,58-64H,11,14-23H2,1-10H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)
• InChI Key: LTOISTQOWWBVNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₈O₃₂S₃
• Molecular Weight: 1369.50 g/mol
• Exact Mass: 1368.4420841 g/mol
• Topological Polar Surface Area (TPSA): 493.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.36
• H-Bond Acceptor: 29
• H-Bond Donor: 10
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8724	87.24%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5854	58.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7974	79.74%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9441	94.41%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.7446	74.46%
CYP3A4 substrate	+	0.7508	75.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.8688	86.88%
CYP2C9 inhibition	-	0.7471	74.71%
CYP2C19 inhibition	-	0.7166	71.66%
CYP2D6 inhibition	-	0.8706	87.06%
CYP1A2 inhibition	-	0.7451	74.51%
CYP2C8 inhibition	+	0.7879	78.79%
CYP inhibitory promiscuity	-	0.8530	85.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5332	53.32%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7216	72.16%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8167	81.67%
Acute Oral Toxicity (c)	III	0.5780	57.80%
Estrogen receptor binding	+	0.6138	61.38%
Androgen receptor binding	+	0.7565	75.65%
Thyroid receptor binding	+	0.7242	72.42%
Glucocorticoid receptor binding	+	0.8083	80.83%
Aromatase binding	+	0.6973	69.73%
PPAR gamma	+	0.8162	81.62%
Honey bee toxicity	-	0.6156	61.56%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9930	99.30%

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	98.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.50%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.03%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.12%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.08%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	91.48%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.70%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.96%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.60%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.03%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	88.68%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.79%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.87%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	86.03%	90.17%
CHEMBL1871	P10275	Androgen Receptor	85.01%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.45%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.03%	97.28%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.53%	89.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.44%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.42%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.34%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.54%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.90%	95.83%
CHEMBL5028	O14672	ADAM10	80.85%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.70%	94.73%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.26%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73657256
• LOTUS: LTS0211104
• wikiData: Q104401516