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

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 de735fba-b02f-4a9a-bfc3-9d35ddc9507b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 7-butan-2-yl-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one
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)O)OC6CC(C(C(O6)C)OC)OC7CC(C(C(O7)C)O)O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1OC8CC(C(C(O8)C)O)O)O)O
SMILES (Isomeric) CCC(C)C1=C(C2=C(C3=C(CC(C(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)O)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O
InChI InChI=1S/C55H82O24/c1-11-20(2)41-32(75-36-15-30(57)45(60)22(4)70-36)14-28-12-27-13-29(54(69-10)52(67)44(59)21(3)56)55(51(66)43(27)50(65)42(28)49(41)64)79-40-18-34(48(63)25(7)73-40)76-38-17-33(47(62)24(6)72-38)77-39-19-35(53(68-9)26(8)74-39)78-37-16-31(58)46(61)23(5)71-37/h12,14,20-26,29-31,33-40,44-48,53-65H,11,13,15-19H2,1-10H3/t20?,21?,22-,23-,24-,25-,26-,29?,30-,31-,33-,34-,35-,36+,37+,38+,39+,40+,44?,45-,46-,47+,48-,53-,54?,55?/m1/s1
InChI Key MTNZDABNNNQWLZ-IIUMIXKKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H82O24
Molecular Weight 1127.20 g/mol
Exact Mass 1126.51960348 g/mol
Topological Polar Surface Area (TPSA) 347.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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SCHEMBL29785671
CHEBI:201108
7-butan-2-yl-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6214 62.14%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5161 51.61%
OATP2B1 inhibitior - 0.8663 86.63%
OATP1B1 inhibitior + 0.7990 79.90%
OATP1B3 inhibitior + 0.8675 86.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9166 91.66%
P-glycoprotein inhibitior + 0.7412 74.12%
P-glycoprotein substrate + 0.8023 80.23%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8591 85.91%
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 + 0.6499 64.99%
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 - 0.8995 89.95%
Skin irritation - 0.8013 80.13%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7500 75.00%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.7000 70.00%
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 - 0.7926 79.26%
Acute Oral Toxicity (c) III 0.4437 44.37%
Estrogen receptor binding + 0.8339 83.39%
Androgen receptor binding + 0.7950 79.50%
Thyroid receptor binding + 0.6765 67.65%
Glucocorticoid receptor binding + 0.8268 82.68%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.8276 82.76%
Honey bee toxicity - 0.6721 67.21%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9664 96.64%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.34% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.44% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.18% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.42% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.12% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.62% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.65% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.52% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.39% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.94% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.52% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.11% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.08% 91.03%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 84.77% 95.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.46% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.09% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.67% 85.11%
CHEMBL2535 P11166 Glucose transporter 81.87% 98.75%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.32% 92.68%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 9941623
LOTUS LTS0051645
wikiData Q77281262