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[(1S,4R,5R,6R,8R,10S,12S,13R,15S,16S,18S,21R)-8-ethoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] 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 a12a8b6b-505c-458a-96d3-b6cd855db654
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,4R,5R,6R,8R,10S,12S,13R,15S,16S,18S,21R)-8-ethoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O9/c1-8-40-25-13-18(2)26-22(43-25)15-33(7)23-14-21(42-19(3)36)29-31(4,5)24(44-30-28(39)27(38)20(37)16-41-30)9-10-35(29)17-34(23,35)12-11-32(26,33)6/h18,20-30,37-39H,8-17H2,1-7H3/t18-,20-,21+,22+,23-,24+,25-,26+,27+,28-,29-,30+,32-,33+,34+,35-/m1/s1
InChI Key SPRWRZLWRVMFBX-JTBQGRCRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O9
Molecular Weight 620.80 g/mol
Exact Mass 620.39243336 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4R,5R,6R,8R,10S,12S,13R,15S,16S,18S,21R)-8-ethoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7834 78.34%
Caco-2 - 0.8374 83.74%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6735 67.35%
OATP2B1 inhibitior - 0.7219 72.19%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9014 90.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6605 66.05%
P-glycoprotein inhibitior + 0.7011 70.11%
P-glycoprotein substrate + 0.5886 58.86%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8744 87.44%
CYP3A4 inhibition - 0.8890 88.90%
CYP2C9 inhibition - 0.7702 77.02%
CYP2C19 inhibition - 0.8099 80.99%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8893 88.93%
CYP2C8 inhibition + 0.6919 69.19%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6838 68.38%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.6856 68.56%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3766 37.66%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6244 62.44%
skin sensitisation - 0.9014 90.14%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5411 54.11%
Acute Oral Toxicity (c) I 0.4094 40.94%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7218 72.18%
Thyroid receptor binding - 0.5902 59.02%
Glucocorticoid receptor binding + 0.6446 64.46%
Aromatase binding + 0.6806 68.06%
PPAR gamma + 0.6243 62.43%
Honey bee toxicity - 0.6641 66.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9420 94.20%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.37% 97.25%
CHEMBL204 P00734 Thrombin 95.61% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.04% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.86% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.00% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.74% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.61% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.66% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.27% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.82% 82.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.40% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.26% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 88.74% 91.19%
CHEMBL1914 P06276 Butyrylcholinesterase 88.23% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.18% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.98% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.53% 97.21%
CHEMBL2581 P07339 Cathepsin D 86.50% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.70% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 84.48% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.20% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.69% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.51% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.38% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.36% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.57% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.59% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.24% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.09% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.22% 95.93%

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 162961892
LOTUS LTS0054540
wikiData Q105257555