PlantaeDB Logo
Login Sign-up

(1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-15-hydroxy-6-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-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

Top
Internal ID 1b09188f-89f0-4734-a830-355fa39c077b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-15-hydroxy-6-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O17/c1-22-29-16-31(50)45(52)47(29,7)36-21-35-46(6)13-12-28(15-27(46)11-14-48(35,64-22)65-36)60-38-19-33(54-9)43(25(4)58-38)62-37-17-30(49)42(24(3)57-37)61-40-20-34(55-10)44(26(5)59-40)63-39-18-32(53-8)41(51)23(2)56-39/h22-44,49-51H,11-21H2,1-10H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,46-,47-,48-/m0/s1
InChI Key WXVZUVOUIVKIOX-JDCWQGNGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H78O17
Molecular Weight 927.10 g/mol
Exact Mass 926.52390102 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,4S,6S,9S,10R,12R,13S,15S,17R,18S)-15-hydroxy-6-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9601 96.01%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6741 67.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8736 87.36%
OATP1B3 inhibitior + 0.8708 87.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9427 94.27%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.6469 64.69%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8357 83.57%
CYP3A4 inhibition - 0.8817 88.17%
CYP2C9 inhibition - 0.9117 91.17%
CYP2C19 inhibition - 0.9072 90.72%
CYP2D6 inhibition - 0.9565 95.65%
CYP1A2 inhibition - 0.7822 78.22%
CYP2C8 inhibition - 0.6899 68.99%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.5978 59.78%
Skin corrosion - 0.9002 90.02%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7014 70.14%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6589 65.89%
skin sensitisation - 0.8926 89.26%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7041 70.41%
Acute Oral Toxicity (c) I 0.4276 42.76%
Estrogen receptor binding + 0.8195 81.95%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7283 72.83%
Aromatase binding + 0.6659 66.59%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.6421 64.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8539 85.39%

Targets

Top

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 95.68% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.41% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.88% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.53% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.01% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.68% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.12% 91.07%
CHEMBL1914 P06276 Butyrylcholinesterase 86.81% 95.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.69% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.30% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.82% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.89% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.84% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.53% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.48% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.93% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.24% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.87% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.30% 96.77%
CHEMBL2581 P07339 Cathepsin D 80.49% 98.95%

Plants that contains it

Top
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

Top
PubChem 163002637
LOTUS LTS0001415
wikiData Q105321780