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[(2R,3S,4R,6S)-6-[[(6S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 931ff73f-109f-495f-933e-f5dfedb4f2db
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3S,4R,6S)-6-[[(6S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32?,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1
InChI Key ZYVSOIYQKUDENJ-KLICWFFLSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C57H82O26
Molecular Weight 1183.20 g/mol
Exact Mass 1182.50943272 g/mol
Topological Polar Surface Area (TPSA) 359.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 26
H-Bond Donor 8
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,6S)-6-[[(6S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6524 65.24%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4479 44.79%
OATP2B1 inhibitior - 0.8659 86.59%
OATP1B1 inhibitior + 0.8057 80.57%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.8302 83.02%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8835 88.35%
CYP3A4 inhibition - 0.8839 88.39%
CYP2C9 inhibition - 0.9692 96.92%
CYP2C19 inhibition - 0.9555 95.55%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.6673 66.73%
CYP2C8 inhibition + 0.7244 72.44%
CYP inhibitory promiscuity - 0.9814 98.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5670 56.70%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7285 72.85%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.6976 69.76%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7368 73.68%
Acute Oral Toxicity (c) III 0.3672 36.72%
Estrogen receptor binding + 0.8423 84.23%
Androgen receptor binding + 0.8644 86.44%
Thyroid receptor binding + 0.7111 71.11%
Glucocorticoid receptor binding + 0.8951 89.51%
Aromatase binding + 0.8610 86.10%
PPAR gamma + 0.8680 86.80%
Honey bee toxicity - 0.6390 63.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9495 94.95%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.77% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.10% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.79% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.04% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.10% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.96% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.08% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.89% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.07% 85.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.64% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.30% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.29% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.00% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.70% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.23% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 87.28% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 86.20% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.10% 100.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.27% 92.68%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.08% 100.00%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 84.92% 95.44%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.55% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.16% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.48% 99.15%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.24% 83.10%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.49% 95.64%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.09% 98.57%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.53% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.43% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.78% 96.21%
CHEMBL2535 P11166 Glucose transporter 80.47% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.18% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.17% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.00% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163030236
LOTUS LTS0130548
wikiData Q105386460