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(1S,6R,7R,9R,10R,12R,13S,17R,18S)-7-hydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-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-4-methoxy-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]icos-3-en-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

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Internal ID c6151c78-c2e4-4b5d-a0bc-fd268d7331c1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,6R,7R,9R,10R,12R,13S,17R,18S)-7-hydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-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-4-methoxy-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]icos-3-en-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H78O17/c1-23-29-12-13-37(51)48(29,7)38-21-36-47(6)22-30(50)31(16-28(47)14-15-49(36,65-23)66-38)61-39-18-33(54-9)44(25(3)58-39)63-41-20-35(56-11)46(27(5)60-41)64-42-19-34(55-10)45(26(4)59-42)62-40-17-32(53-8)43(52)24(2)57-40/h14,23-27,29-36,38-46,50,52H,12-13,15-22H2,1-11H3/t23-,24+,25+,26+,27+,29-,30+,31+,32+,33+,34+,35-,36+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48+,49-/m0/s1
InChI Key XGXGFHACFAONSX-YQDPPZAISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O17
Molecular Weight 939.10 g/mol
Exact Mass 938.52390102 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,6R,7R,9R,10R,12R,13S,17R,18S)-7-hydroxy-6-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-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-4-methoxy-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]icos-3-en-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7311 73.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8449 84.49%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9707 97.07%
P-glycoprotein inhibitior + 0.7523 75.23%
P-glycoprotein substrate + 0.6372 63.72%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8481 84.81%
CYP3A4 inhibition - 0.8189 81.89%
CYP2C9 inhibition - 0.8631 86.31%
CYP2C19 inhibition - 0.9109 91.09%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.7763 77.63%
CYP2C8 inhibition + 0.5486 54.86%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4515 45.15%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9074 90.74%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8082 80.82%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5573 55.73%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7305 73.05%
Acute Oral Toxicity (c) I 0.3781 37.81%
Estrogen receptor binding + 0.8154 81.54%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7800 78.00%
Aromatase binding + 0.6878 68.78%
PPAR gamma + 0.8014 80.14%
Honey bee toxicity - 0.6436 64.36%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9575 95.75%

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 98.86% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 98.27% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.40% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.82% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.87% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.97% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.79% 97.33%
CHEMBL2581 P07339 Cathepsin D 85.73% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.63% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.09% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.66% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.67% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.22% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.12% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.77% 97.14%

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 102167023
LOTUS LTS0083356
wikiData Q105327894