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[(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,4R,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-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 e5b9b5bf-94df-43ff-8508-a2d988a75a97
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,4R,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate
SMILES (Canonical) CC1CC(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C(C6)CCC89C7CC(O8)C1(C(CC(C1=O)OC(=O)C)C(O9)C)C)C)C)C)C)C)OC)OC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) C[C@@H]1C[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](O[C@H](C[C@@H]5OC)O[C@H]6CC[C@]7([C@H](C6)CC[C@@]89[C@@H]7C[C@@H](O8)[C@@]1([C@@H](C[C@@H](C1=O)OC(=O)C)[C@@H](O9)C)C)C)C)C)C)C)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI InChI=1S/C63H102O26/c1-27-18-41(82-59-52(69)51(68)50(67)43(26-64)83-59)57(74-13)60(75-27)87-53-29(3)76-46(21-37(53)66)84-54-31(5)78-48(23-39(54)72-11)86-56-32(6)79-49(24-40(56)73-12)85-55-30(4)77-47(22-38(55)71-10)81-35-15-16-61(8)34(19-35)14-17-63-44(61)25-45(89-63)62(9)36(28(2)88-63)20-42(58(62)70)80-33(7)65/h27-32,34-57,59-60,64,66-69H,14-26H2,1-13H3/t27-,28+,29-,30-,31-,32-,34+,35+,36+,37+,38+,39-,40+,41-,42+,43-,44-,45-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56-,57+,59-,60+,61+,62+,63+/m1/s1
InChI Key MASQABVGWGLJAG-YMHAHOQFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O26
Molecular Weight 1275.50 g/mol
Exact Mass 1274.66593335 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 26
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-6-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,4R,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-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 + 0.6049 60.49%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6936 69.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8137 81.37%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.7167 71.67%
CYP3A4 substrate + 0.7573 75.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition - 0.8703 87.03%
CYP2C9 inhibition - 0.8754 87.54%
CYP2C19 inhibition - 0.9039 90.39%
CYP2D6 inhibition - 0.9610 96.10%
CYP1A2 inhibition - 0.9100 91.00%
CYP2C8 inhibition + 0.6217 62.17%
CYP inhibitory promiscuity - 0.9761 97.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6585 65.85%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.6324 63.24%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5819 58.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7585 75.85%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.9346 93.46%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7885 78.85%
Acute Oral Toxicity (c) I 0.5314 53.14%
Estrogen receptor binding + 0.8473 84.73%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.5899 58.99%
Glucocorticoid receptor binding + 0.8061 80.61%
Aromatase binding + 0.6987 69.87%
PPAR gamma + 0.8391 83.91%
Honey bee toxicity - 0.5875 58.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8302 83.02%

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 98.01% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.33% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.56% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.49% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.96% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.51% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.81% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.62% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.32% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.78% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.65% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.49% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.04% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.93% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.14% 94.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.35% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.46% 91.07%
CHEMBL5028 O14672 ADAM10 82.06% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.51% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.47% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.33% 94.08%

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.
Asclepias tuberosa

Cross-Links

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PubChem 162971293
LOTUS LTS0178171
wikiData Q105160491