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16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 8d754112-83b2-45c2-89c2-bd9d037cbe15
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/C45H70O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h5,18-19,21-28,30-42,46-48,50-56H,6-17H2,1-4H3
InChI Key NEOHHRASNMHKJM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70O19
Molecular Weight 915.00 g/mol
Exact Mass 914.45113000 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.63
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 + 0.7987 79.87%
Caco-2 - 0.8866 88.66%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8435 84.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8443 84.43%
OATP1B3 inhibitior + 0.8241 82.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8363 83.63%
P-glycoprotein inhibitior + 0.7347 73.47%
P-glycoprotein substrate - 0.5230 52.30%
CYP3A4 substrate + 0.7355 73.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.9461 94.61%
CYP2C9 inhibition - 0.9193 91.93%
CYP2C19 inhibition - 0.9230 92.30%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.8912 89.12%
CYP2C8 inhibition + 0.6768 67.68%
CYP inhibitory promiscuity - 0.9029 90.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5372 53.72%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5152 51.52%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.9454 94.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8610 86.10%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9246 92.46%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.5695 56.95%
Acute Oral Toxicity (c) III 0.5348 53.48%
Estrogen receptor binding + 0.8599 85.99%
Androgen receptor binding + 0.7466 74.66%
Thyroid receptor binding - 0.5499 54.99%
Glucocorticoid receptor binding + 0.6496 64.96%
Aromatase binding + 0.6248 62.48%
PPAR gamma + 0.7707 77.07%
Honey bee toxicity - 0.5590 55.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9609 96.09%

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 98.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.62% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.10% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.10% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 90.85% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 89.89% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.71% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.33% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.18% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.07% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 85.92% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.90% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.59% 91.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.24% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.36% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 81.54% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.41% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.29% 95.50%
CHEMBL325 Q13547 Histone deacetylase 1 81.02% 95.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.59% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.54% 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 74399778
LOTUS LTS0127193
wikiData Q105178080