2-[2-(8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

Top
Internal ID 210e5cfa-e190-47ba-aba1-04a61dfdcd0b
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]icosane-6,2'-oxane]-14-yl)oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)C)OC1
InChI InChI=1S/C44H72O18/c1-18-8-11-43(56-16-18)20(3)44(54)29(62-43)14-25-23-7-6-21-12-22(46)13-28(42(21,5)24(23)9-10-41(25,44)4)59-40-37(61-39-35(53)33(51)32(50)27(15-45)58-39)36(30(48)19(2)57-40)60-38-34(52)31(49)26(47)17-55-38/h18-40,45-54H,6-17H2,1-5H3
InChI Key KWCRIRHVZGFNHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C44H72O18
Molecular Weight 889.00 g/mol
Exact Mass 888.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.98
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[2-(8,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8206 82.06%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.6602 66.02%
P-glycoprotein inhibitior + 0.7338 73.38%
P-glycoprotein substrate + 0.6122 61.22%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.7680 76.80%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7583 75.83%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8322 83.22%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8576 85.76%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.7579 75.79%
Androgen receptor binding + 0.7571 75.71%
Thyroid receptor binding - 0.6184 61.84%
Glucocorticoid receptor binding - 0.4819 48.19%
Aromatase binding + 0.6697 66.97%
PPAR gamma + 0.7214 72.14%
Honey bee toxicity - 0.5578 55.78%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7523 75.23%

Targets

Top

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 97.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.08% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.00% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.99% 97.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.67% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 92.88% 97.28%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.10% 97.53%
CHEMBL233 P35372 Mu opioid receptor 91.29% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.67% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 89.49% 95.38%
CHEMBL226 P30542 Adenosine A1 receptor 89.48% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 87.64% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.62% 91.24%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 87.43% 97.86%
CHEMBL5255 O00206 Toll-like receptor 4 87.20% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.45% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.43% 93.04%
CHEMBL1951 P21397 Monoamine oxidase A 86.35% 91.49%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.94% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.07% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.64% 95.83%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.46% 95.50%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 83.59% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.55% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.33% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 83.05% 95.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.14% 97.36%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.04% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.95% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 81.78% 92.98%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.67% 98.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.41% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.30% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.71% 95.89%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.58% 99.17%

Plants that contains it

Top
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.
Convallaria majalis

Cross-Links

Top
PubChem 162975345
LOTUS LTS0034376
wikiData Q105146865