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(1S,6S,9R,10R,12R,13S,17R,18S)-6-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-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-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 aaa7e3ef-78f9-4700-afe8-b0e07475390d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,6S,9R,10R,12R,13S,17R,18S)-6-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-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-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icos-3-en-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H88O19/c1-26-34-13-14-41(57)54(34,8)42-25-40-53(7)17-16-33(19-32(53)15-18-55(40,73-26)74-42)68-44-22-37(60-10)51(29(4)65-44)71-47-24-39(62-12)52(31(6)67-47)72-46-23-38(61-11)50(30(5)66-46)70-43-20-35(56)49(28(3)64-43)69-45-21-36(59-9)48(58)27(2)63-45/h15,26-31,33-40,42-52,56,58H,13-14,16-25H2,1-12H3/t26-,27+,28+,29+,30+,31+,33-,34-,35-,36+,37-,38+,39+,40+,42+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-/m0/s1
InChI Key FPVLGOUZWDPBRC-SSLHKRRISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C55H88O19
Molecular Weight 1053.30 g/mol
Exact Mass 1052.59198057 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,6S,9R,10R,12R,13S,17R,18S)-6-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-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-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 - 0.8664 86.64%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7311 73.11%
OATP2B1 inhibitior - 0.8724 87.24%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9788 97.88%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.5985 59.85%
CYP3A4 substrate + 0.7335 73.35%
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 + 0.5573 55.73%
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 - 0.9035 90.35%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8169 81.69%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5427 54.27%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8347 83.47%
Acute Oral Toxicity (c) I 0.3781 37.81%
Estrogen receptor binding + 0.8279 82.79%
Androgen receptor binding + 0.7366 73.66%
Thyroid receptor binding + 0.5698 56.98%
Glucocorticoid receptor binding + 0.7930 79.30%
Aromatase binding + 0.6901 69.01%
PPAR gamma + 0.8162 81.62%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6200 62.00%
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 99.32% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.21% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.60% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.66% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.15% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.80% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.94% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.97% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.79% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.24% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.88% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.72% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.99% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.60% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.53% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.94% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.40% 96.39%

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 54578705
LOTUS LTS0169541
wikiData Q104999424