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Saponaceolide K

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 78990092-407a-4078-809d-68b3d796e895
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name [(1S)-1-[(1S,3S)-3-[2-[(1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O8/c1-20-8-10-24(28(3,4)26(20)25(38-21(2)33)18-23-13-17-36-27(23)34)11-9-22-12-14-32(37-19-22)30(7)15-16-31(35,40-32)29(5,6)39-30/h9,18,24-26,35H,1,8,10-17,19H2,2-7H3/t24-,25-,26+,30-,31-,32-/m0/s1
InChI Key WEACMKWCRPZOKI-BIOAAGCXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O8
Molecular Weight 558.70 g/mol
Exact Mass 558.31926842 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 5.29
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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[(1S)-1-[(1S,3S)-3-[2-[(1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate
((1S)-1-((1S,3S)-3-(2-((1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro(2,5-dioxabicyclo(2.2.2)octane-3,6'-oxane)-3'-ylidene)ethyl)-2,2-dimethyl-6-methylidenecyclohexyl)-2-(2-oxooxolan-3-ylidene)ethyl) acetate
(1S)-1-((1S,3S)-3-(2-((1S,2S,4S)-4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro(bicyclo(2.2.2)octane-2,2'-oxane)-5'-ylidene)ethyl)-2,2-dimethyl-6-methylidenecyclohexyl)-2-(2-oxooxolan-3-ylidene)ethyl acetic acid
(1S)-1-[(1S,3S)-3-{2-[(1S,2S,4S)-4-hydroxy-1,5,5-trimethyl-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-5'-ylidene]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl acetic acid
RefChem:181249
CHEBI:227385

2D Structure

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2D Structure of Saponaceolide K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9261 92.61%
Caco-2 - 0.7797 77.97%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8553 85.53%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.8473 84.73%
OATP1B3 inhibitior + 0.8040 80.40%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9094 90.94%
P-glycoprotein inhibitior + 0.7719 77.19%
P-glycoprotein substrate + 0.5221 52.21%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.7049 70.49%
CYP2C9 inhibition - 0.7277 72.77%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.8968 89.68%
CYP2C8 inhibition + 0.6710 67.10%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5779 57.79%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9133 91.33%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3634 36.34%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6878 68.78%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4737 47.37%
Acute Oral Toxicity (c) I 0.5053 50.53%
Estrogen receptor binding + 0.6558 65.58%
Androgen receptor binding + 0.7019 70.19%
Thyroid receptor binding + 0.5783 57.83%
Glucocorticoid receptor binding + 0.7547 75.47%
Aromatase binding + 0.7037 70.37%
PPAR gamma + 0.5800 58.00%
Honey bee toxicity - 0.7219 72.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9898 98.98%

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 98.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.29% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.77% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.40% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.54% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.21% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.99% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.64% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.66% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.09% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.00% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.94% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.18% 82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586741
LOTUS LTS0274953
wikiData Q77513386