[(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-7-[(2S)-butan-2-yl]-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 8b51aa33-cc01-4489-8cf8-9dcd8fe672fa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-7-[(2S)-butan-2-yl]-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CCC(C)C1=C(C2=C(C3=C(CC(C(C3=O)OC4CC(C(C(O4)C)O)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)O)O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)O)O)O
• SMILES (Isomeric): CC[C@H](C)C1=C(C2=C(C3=C(C[C@H]([C@@H](C3=O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)[C@H](C(=O)[C@@H]([C@H](C)O)O)OC)C=C2C=C1O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O
• InChI: InChI=1S/C56H82O25/c1-11-20(2)42-33(77-39-17-34(48(64)24(6)73-39)78-37-15-31(59)46(62)22(4)71-37)14-29-12-28-13-30(55(70-10)53(69)45(61)21(3)57)56(52(68)44(28)51(67)43(29)50(42)66)81-41-18-35(49(65)25(7)74-41)79-40-19-36(54(26(8)75-40)76-27(9)58)80-38-16-32(60)47(63)23(5)72-38/h12,14,20-26,30-32,34-41,45-49,54-57,59-67H,11,13,15-19H2,1-10H3/t20-,21-,22+,23+,24+,25+,26+,30-,31+,32+,34+,35+,36+,37-,38-,39-,40-,41-,45+,46+,47+,48+,49+,54-,55+,56-/m0/s1
• InChI Key: ICFBIVXFINBMRC-XZZNLDCRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₂₅
• Molecular Weight: 1155.20 g/mol
• Exact Mass: 1154.51451810 g/mol
• Topological Polar Surface Area (TPSA): 364.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 25
• H-Bond Donor: 10
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6214	62.14%
Caco-2	-	0.8642	86.42%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5161	51.61%
OATP2B1 inhibitior	-	0.8656	86.56%
OATP1B1 inhibitior	+	0.7926	79.26%
OATP1B3 inhibitior	+	0.8675	86.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9337	93.37%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8022	80.22%
CYP3A4 substrate	+	0.7136	71.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8790	87.90%
CYP3A4 inhibition	-	0.8792	87.92%
CYP2C9 inhibition	-	0.9341	93.41%
CYP2C19 inhibition	-	0.9298	92.98%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.7645	76.45%
CYP2C8 inhibition	+	0.6536	65.36%
CYP inhibitory promiscuity	-	0.9543	95.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6477	64.77%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8998	89.98%
Skin irritation	-	0.8013	80.13%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7603	76.03%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6835	68.35%
Acute Oral Toxicity (c)	III	0.4437	44.37%
Estrogen receptor binding	+	0.8524	85.24%
Androgen receptor binding	+	0.7924	79.24%
Thyroid receptor binding	+	0.7148	71.48%
Glucocorticoid receptor binding	+	0.8581	85.81%
Aromatase binding	+	0.6919	69.19%
PPAR gamma	+	0.8475	84.75%
Honey bee toxicity	-	0.6527	65.27%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9664	96.64%

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	99.37%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.02%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.33%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.36%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.99%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.42%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	93.04%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.41%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.11%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.93%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.62%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.63%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.99%	91.03%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	87.98%	95.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.94%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.47%	92.68%
CHEMBL340	P08684	Cytochrome P450 3A4	82.86%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163024533
• LOTUS: LTS0009420
• wikiData: Q105110934