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Alisol A

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 7703e973-9b55-4ec7-afa0-5c07672a1e71
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
InChI Key HNOSJVWYGXOFRP-UNPOXIGHSA-N
Popularity 31 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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19885-10-0
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-((2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-3-one
RefChem:110707
Dammar-13(17)-en-3-one, 11,23,24,25-tetrahydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)-
Alisol-A
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(1R,3S,4R)-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
AlisolA
MFCD09953906
Alisol A (Standard)
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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.6392 63.92%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.6066 60.66%
P-glycoprotein substrate - 0.5794 57.94%
CYP3A4 substrate + 0.6597 65.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8133 81.33%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition - 0.6625 66.25%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9275 92.75%
Skin irritation + 0.6255 62.55%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5214 52.14%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7384 73.84%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6211 62.11%
Acute Oral Toxicity (c) I 0.5472 54.72%
Estrogen receptor binding + 0.6867 68.67%
Androgen receptor binding + 0.7409 74.09%
Thyroid receptor binding + 0.5771 57.71%
Glucocorticoid receptor binding + 0.7433 74.33%
Aromatase binding + 0.6887 68.87%
PPAR gamma - 0.4941 49.41%
Honey bee toxicity - 0.7632 76.32%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9906 99.06%

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 98.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.00% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 95.77% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.16% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 90.86% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.50% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.34% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.56% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.71% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.15% 95.56%
CHEMBL204 P00734 Thrombin 84.59% 96.01%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.44% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.25% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.25% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.05% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.48% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%

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
Alisma plantago-aquatica subsp. orientale

Cross-Links

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PubChem 15558616
NPASS NPC241875
ChEMBL CHEMBL467814
LOTUS LTS0224429
wikiData Q63408699