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Alisol A 24-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 38187450-b4d6-471b-91e9-5f77ddf7b3a0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4S,6R)-2,4-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-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
InChI Key WXHUQVMHWUQNTG-JSWHPQHOSA-N
Popularity 31 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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[(3R,4S,6R)-2,4-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-3-yl] acetate
24-acetylalisol A
((3R,4S,6R)-2,4-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-3-yl) acetate
RefChem:110708
18674-16-3
CHEMBL3121587
Alisol A (24-acetate)
Alisol A,24-acetate
MFCD30478880
Alisol A 24-monoacetate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Alisol A 24-Acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9786 97.86%
Caco-2 - 0.7497 74.97%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8026 80.26%
OATP2B1 inhibitior - 0.7066 70.66%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior - 0.2552 25.52%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7737 77.37%
P-glycoprotein inhibitior + 0.6034 60.34%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.7599 75.99%
CYP2C9 inhibition - 0.8392 83.92%
CYP2C19 inhibition - 0.8934 89.34%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition + 0.5349 53.49%
CYP inhibitory promiscuity - 0.8569 85.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6724 67.24%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9171 91.71%
Skin irritation + 0.7237 72.37%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5372 53.72%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.7840 78.40%
Acute Oral Toxicity (c) I 0.6878 68.78%
Estrogen receptor binding + 0.6946 69.46%
Androgen receptor binding + 0.7297 72.97%
Thyroid receptor binding + 0.5337 53.37%
Glucocorticoid receptor binding + 0.7312 73.12%
Aromatase binding + 0.7133 71.33%
PPAR gamma + 0.5765 57.65%
Honey bee toxicity - 0.7252 72.52%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9955 99.55%

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 98.71% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.29% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.09% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.00% 95.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.50% 97.09%
CHEMBL204 P00734 Thrombin 89.26% 96.01%
CHEMBL1902 P62942 FK506-binding protein 1A 88.85% 97.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.19% 85.31%
CHEMBL1914 P06276 Butyrylcholinesterase 86.09% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.61% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.30% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.38% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.30% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.26% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.14% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.10% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.75% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.13% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.07% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.78% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.64% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.60% 95.56%

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.
Alisma plantago-aquatica subsp. orientale

Cross-Links

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PubChem 76336194
NPASS NPC30677
ChEMBL CHEMBL3121587
LOTUS LTS0145003
wikiData Q105314648