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2-[2-(8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 ab4144fe-a87d-46f9-8601-4f411657631f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H62O14/c1-17-8-11-38(48-16-17)19(3)39(47)27(53-38)14-24-22-7-6-20-12-21(41)13-26(37(20,5)23(22)9-10-36(24,39)4)51-35-33(31(45)29(43)25(15-40)50-35)52-34-32(46)30(44)28(42)18(2)49-34/h6,17-19,21-35,40-47H,7-16H2,1-5H3
InChI Key KSOYIZALBUEESF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O14
Molecular Weight 754.90 g/mol
Exact Mass 754.41395665 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8818 88.18%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8232 82.32%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.5668 56.68%
P-glycoprotein inhibitior + 0.7159 71.59%
P-glycoprotein substrate + 0.6072 60.72%
CYP3A4 substrate + 0.7435 74.35%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7754 77.54%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9207 92.07%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7924 79.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7854 78.54%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7397 73.97%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.7650 76.50%
Androgen receptor binding + 0.7692 76.92%
Thyroid receptor binding - 0.6059 60.59%
Glucocorticoid receptor binding - 0.4809 48.09%
Aromatase binding + 0.6849 68.49%
PPAR gamma + 0.6942 69.42%
Honey bee toxicity - 0.5643 56.43%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9176 91.76%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.66% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 96.56% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.72% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.90% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.71% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.15% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.59% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.59% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.14% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 87.11% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.33% 93.56%
CHEMBL2581 P07339 Cathepsin D 83.88% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.57% 97.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.12% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.99% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.50% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.26% 94.75%
CHEMBL1914 P06276 Butyrylcholinesterase 81.34% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.90% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.71% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.68% 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.
Paris delavayi

Cross-Links

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PubChem 162982369
LOTUS LTS0086423
wikiData Q105145531