[6-[4,5-Dihydroxy-6-[4-hydroxy-2-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

Details

• Internal ID: b2f31818-cab1-4adc-bc89-0b8742ee17b0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [6-[4,5-dihydroxy-6-[4-hydroxy-2-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C60H94O34S2/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52/h18,24-25,28-54,61,63-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80)
• InChI Key: XMANEHWCOFYLNX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₄O₃₄S₂
• Molecular Weight: 1423.50 g/mol
• Exact Mass: 1422.5067924 g/mol
• Topological Polar Surface Area (TPSA): 532.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -3.76
• H-Bond Acceptor: 32
• H-Bond Donor: 14
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8385	83.85%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5555	55.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7975	79.75%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9583	95.83%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.7346	73.46%
CYP3A4 substrate	+	0.7466	74.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8074	80.74%
CYP2C9 inhibition	-	0.7339	73.39%
CYP2C19 inhibition	-	0.6980	69.80%
CYP2D6 inhibition	-	0.8694	86.94%
CYP1A2 inhibition	-	0.7283	72.83%
CYP2C8 inhibition	+	0.7972	79.72%
CYP inhibitory promiscuity	-	0.8683	86.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5402	54.02%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.7574	75.74%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7311	73.11%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.7262	72.62%
skin sensitisation	-	0.8491	84.91%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8858	88.58%
Acute Oral Toxicity (c)	III	0.5834	58.34%
Estrogen receptor binding	+	0.6165	61.65%
Androgen receptor binding	+	0.7647	76.47%
Thyroid receptor binding	+	0.7183	71.83%
Glucocorticoid receptor binding	+	0.8196	81.96%
Aromatase binding	+	0.7239	72.39%
PPAR gamma	+	0.8094	80.94%
Honey bee toxicity	-	0.6090	60.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	98.14%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	97.66%	92.94%
CHEMBL2581	P07339	Cathepsin D	96.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.04%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.42%	91.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.85%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.00%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.10%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.87%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.67%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.37%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.02%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.81%	97.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.07%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.57%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.96%	92.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.44%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.30%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.98%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.94%	91.03%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.47%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.72%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.20%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.18%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.98%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74429145
• LOTUS: LTS0059252
• wikiData: Q105330614