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[3,4-Dihydroxy-6-(16-hydroxy-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-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

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 da8af063-5a5e-41ff-b2b6-23b656232b92
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [3,4-dihydroxy-6-(16-hydroxy-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-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)COC(=O)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)COC(=O)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C41H64O14/c1-18-9-12-41(50-16-18)19(2)30-27(55-41)15-26-24-8-7-22-13-23(43)14-29(40(22,6)25(24)10-11-39(26,30)5)53-38-36(34(47)32(45)28(52-38)17-49-21(4)42)54-37-35(48)33(46)31(44)20(3)51-37/h7,18-20,23-38,43-48H,8-17H2,1-6H3
InChI Key SZGNYKUYAYFOKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4-Dihydroxy-6-(16-hydroxy-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-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8665 86.65%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8317 83.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8633 86.33%
OATP1B3 inhibitior + 0.9044 90.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8637 86.37%
P-glycoprotein inhibitior + 0.7321 73.21%
P-glycoprotein substrate + 0.5427 54.27%
CYP3A4 substrate + 0.7578 75.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.9373 93.73%
CYP2C9 inhibition - 0.9192 91.92%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition - 0.9225 92.25%
CYP2C8 inhibition + 0.7645 76.45%
CYP inhibitory promiscuity - 0.9408 94.08%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5199 51.99%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9176 91.76%
Skin irritation + 0.5682 56.82%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7122 71.22%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9155 91.55%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8055 80.55%
Acute Oral Toxicity (c) I 0.5122 51.22%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.7240 72.40%
Thyroid receptor binding - 0.5953 59.53%
Glucocorticoid receptor binding + 0.5902 59.02%
Aromatase binding + 0.7012 70.12%
PPAR gamma + 0.6982 69.82%
Honey bee toxicity - 0.5694 56.94%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9671 96.71%

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 98.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.22% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.46% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.41% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.20% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 93.72% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.10% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.66% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.65% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.46% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 88.19% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 86.78% 94.73%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.25% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.23% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 85.23% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.67% 93.56%
CHEMBL5028 O14672 ADAM10 83.48% 97.50%
CHEMBL5957 P21589 5'-nucleotidase 83.39% 97.78%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.64% 97.21%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.19% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.14% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.27% 98.95%

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.
Ruscus aculeatus

Cross-Links

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PubChem 85278914
LOTUS LTS0001884
wikiData Q105264103