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Scopoloside II

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 b25a2939-43ec-4f76-a098-46fa83e13b3a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[6-(3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)O)C)OC1)O
SMILES (Isomeric) CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)O)C)OC1)O
InChI InChI=1S/C39H62O15/c1-16-11-24(42)39(49-15-16)17(2)25-34(54-39)28(44)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-35-32(48)30(46)33(23(14-41)52-35)53-36-31(47)29(45)27(43)22(13-40)51-36/h5,16-17,19-36,40-48H,6-15H2,1-4H3
InChI Key JIVFLIFXUQEQBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O15
Molecular Weight 770.90 g/mol
Exact Mass 770.40887127 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.70
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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CHEBI:81385
C17922
Q27155323

2D Structure

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2D Structure of Scopoloside II

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 - 0.8869 88.69%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8769 87.69%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6870 68.70%
P-glycoprotein inhibitior + 0.7026 70.26%
P-glycoprotein substrate + 0.5299 52.99%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
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 + 0.6961 69.61%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9194 91.94%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8970 89.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8449 84.49%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8113 81.13%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding - 0.5976 59.76%
Glucocorticoid receptor binding - 0.4723 47.23%
Aromatase binding + 0.6596 65.96%
PPAR gamma + 0.7030 70.30%
Honey bee toxicity - 0.6015 60.15%
Biodegradation - 0.7500 75.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.31% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.26% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.43% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.06% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.96% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.51% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.92% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.83% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.24% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.11% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.69% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.10% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.00% 95.50%
CHEMBL2581 P07339 Cathepsin D 85.90% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 85.74% 98.10%
CHEMBL1937 Q92769 Histone deacetylase 2 85.40% 94.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.85% 94.23%
CHEMBL5255 O00206 Toll-like receptor 4 84.12% 92.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.92% 94.08%
CHEMBL1871 P10275 Androgen Receptor 83.65% 96.43%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.64% 94.62%
CHEMBL1914 P06276 Butyrylcholinesterase 83.53% 95.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.15% 89.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.74% 92.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.41% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.01% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.66% 94.00%

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.
Scopolia japonica

Cross-Links

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PubChem 46174005
LOTUS LTS0150427
wikiData Q27155323