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16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3'-hydroxy-5',7,9,13-tetramethylspiro[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 a6b692d6-938f-48ca-a413-7e849f2ccfc4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3'-hydroxy-5',7,9,13-tetramethylspiro[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/C39H60O15/c1-16-9-27(43)39(49-15-16)17(2)28-23(54-39)11-22-20-6-5-18-10-19(7-8-37(18,3)21(20)12-26(42)38(22,28)4)50-35-33(48)31(46)34(25(14-41)52-35)53-36-32(47)30(45)29(44)24(13-40)51-36/h5,16-17,19-25,27-36,40-41,43-48H,6-15H2,1-4H3
InChI Key HNPVIUNRRSINTG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O15
Molecular Weight 768.90 g/mol
Exact Mass 768.39322120 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.49
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3'-hydroxy-5',7,9,13-tetramethylspiro[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 + 0.8294 82.94%
Caco-2 - 0.8880 88.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7007 70.07%
P-glycoprotein inhibitior + 0.7157 71.57%
P-glycoprotein substrate + 0.5378 53.78%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.9196 91.96%
CYP2C9 inhibition - 0.9244 92.44%
CYP2C19 inhibition - 0.9343 93.43%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.9172 91.72%
CYP2C8 inhibition + 0.6626 66.26%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5179 51.79%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9215 92.15%
Skin irritation + 0.5497 54.97%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.9124 91.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8096 80.96%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6112 61.12%
Acute Oral Toxicity (c) I 0.4770 47.70%
Estrogen receptor binding + 0.8355 83.55%
Androgen receptor binding + 0.7529 75.29%
Thyroid receptor binding - 0.5986 59.86%
Glucocorticoid receptor binding + 0.6104 61.04%
Aromatase binding + 0.6547 65.47%
PPAR gamma + 0.7090 70.90%
Honey bee toxicity - 0.5934 59.34%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9416 94.16%

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 98.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 96.06% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.90% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.98% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.56% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.09% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 88.87% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.57% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.90% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.77% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.98% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.52% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.81% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.32% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.67% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.48% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.40% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.95% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.36% 94.73%

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 kingianum

Cross-Links

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PubChem 162997259
LOTUS LTS0046887
wikiData Q105031018