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16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-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 200f1b5d-8c37-4cae-b45b-72f7a927bffd
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-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O20/c1-18(17-59-40-36(55)33(52)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-41-38(57)35(54)39(28(16-48)63-41)64-42-37(56)34(53)32(51)27(15-47)62-42/h5,18-19,21-28,30-42,46-48,50-58H,6-17H2,1-4H3
InChI Key KQBLCRWJBXIFBJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O20
Molecular Weight 933.00 g/mol
Exact Mass 932.46169468 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.68
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 13

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-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-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 - 0.8868 88.68%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8220 82.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8594 85.94%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6844 68.44%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate + 0.6312 63.12%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6263 62.63%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5179 51.79%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9080 90.80%
Skin irritation + 0.5497 54.97%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7525 75.25%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7574 75.74%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6955 69.55%
Acute Oral Toxicity (c) I 0.4770 47.70%
Estrogen receptor binding + 0.8516 85.16%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding - 0.4886 48.86%
Glucocorticoid receptor binding + 0.6939 69.39%
Aromatase binding + 0.6895 68.95%
PPAR gamma + 0.7830 78.30%
Honey bee toxicity - 0.6113 61.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
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 98.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.83% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.42% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.77% 95.93%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.52% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.97% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.00% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.90% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.55% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.80% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.58% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.24% 91.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.11% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 86.03% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.78% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 83.71% 93.18%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.93% 94.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.93% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.76% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.17% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.14% 97.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.00% 98.46%
CHEMBL3401 O75469 Pregnane X receptor 81.83% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 80.36% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.09% 100.00%

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 73235271
LOTUS LTS0202451
wikiData Q105144455