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Alisol E 23-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 bcf9137a-7a9f-4ce9-ba8d-05c9dda5dcf7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4S,6R)-2,3-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate
SMILES (Canonical) CC(CC(C(C(C)(C)O)O)OC(=O)C)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
SMILES (Isomeric) C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
InChI InChI=1S/C32H52O6/c1-18(16-23(38-19(2)33)27(36)29(5,6)37)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34,36-37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1
InChI Key KRZLECBBHPYBFK-GLHMJAHESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O6
Molecular Weight 532.80 g/mol
Exact Mass 532.37638937 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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155301-58-9
[(3S,4S,6R)-2,3-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate
orb1683197
AKOS040761333
FS-7799
CS-0148773

2D Structure

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2D Structure of Alisol E 23-acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.7133 71.33%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8694 86.94%
OATP2B1 inhibitior - 0.7081 70.81%
OATP1B1 inhibitior + 0.8107 81.07%
OATP1B3 inhibitior - 0.3320 33.20%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior - 0.4736 47.36%
P-glycoprotein inhibitior + 0.5803 58.03%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.7555 75.55%
CYP2C9 inhibition - 0.7719 77.19%
CYP2C19 inhibition - 0.7786 77.86%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.4929 49.29%
CYP inhibitory promiscuity - 0.9332 93.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6710 67.10%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9222 92.22%
Skin irritation + 0.6690 66.90%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4338 43.38%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7759 77.59%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.7261 72.61%
Acute Oral Toxicity (c) I 0.4927 49.27%
Estrogen receptor binding + 0.6486 64.86%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.5580 55.80%
Glucocorticoid receptor binding + 0.7490 74.90%
Aromatase binding + 0.7264 72.64%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7103 71.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9973 99.73%

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
CHEMBL2581 P07339 Cathepsin D 98.51% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.85% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.33% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.90% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 95.57% 95.00%
CHEMBL204 P00734 Thrombin 90.26% 96.01%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.59% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.14% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.81% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.97% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.71% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.48% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.13% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.65% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.00% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.38% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.34% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.15% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.78% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 81.69% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 81.11% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.30% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%
CHEMBL5028 O14672 ADAM10 80.15% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 101661272
NPASS NPC241711