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(1R,2R,4S,6S,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-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 f9bb0819-66b6-4ab8-b879-bd0148f0b570
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2R,4S,6S,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H78O24/c1-19-7-10-51(66-18-19)20(2)32-26(75-51)12-25-23-6-5-21-11-22(8-9-49(21,3)24(23)13-31(56)50(25,32)4)67-45-41(65)38(62)42(30(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)28(15-53)69-47)43(35(59)29(16-54)70-48)73-46-39(63)36(60)33(57)27(14-52)68-46/h5,20,22-30,32-48,52-55,57-65H,1,6-18H2,2-4H3/t20-,22-,23+,24+,25+,26-,27+,28+,29+,30+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50+,51-/m0/s1
InChI Key BIHZKQDCPFYJMI-XWWZXWDQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H78O24
Molecular Weight 1075.10 g/mol
Exact Mass 1074.48830335 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.89
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4S,6S,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7768 77.68%
Caco-2 - 0.8761 87.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8131 81.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior + 0.8122 81.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9015 90.15%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.5758 57.58%
CYP3A4 substrate + 0.7407 74.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.9206 92.06%
CYP2C9 inhibition - 0.9024 90.24%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9390 93.90%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition + 0.7189 71.89%
CYP inhibitory promiscuity - 0.9076 90.76%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5676 56.76%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9048 90.48%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.8654 86.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8365 83.65%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9127 91.27%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7160 71.60%
Acute Oral Toxicity (c) III 0.5593 55.93%
Estrogen receptor binding + 0.8423 84.23%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6854 68.54%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.7917 79.17%
Honey bee toxicity - 0.5975 59.75%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9800 98.00%

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 98.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.60% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.02% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.02% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.34% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.53% 91.24%
CHEMBL2581 P07339 Cathepsin D 88.49% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 88.28% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 86.71% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.73% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.28% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.68% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.93% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.83% 95.89%

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.
Polygonatum orientale

Cross-Links

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PubChem 162993315
LOTUS LTS0108627
wikiData Q104936500