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[(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13-tetraacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-19-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 c207d701-db6a-4550-aeef-3bfd1bc2582b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13-tetraacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-19-yl] acetate
SMILES (Canonical) CC1C2C(O2)C(C3C(C(C(CCC(=O)O3)(C(C4C(C(CC4(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)O)OCC(C)C)OC(=O)C)(C)C
SMILES (Isomeric) C[C@@H]1[C@@H]2[C@H](O2)C([C@H]3[C@@H]([C@H]([C@@](CCC(=O)O3)([C@@H]([C@H]4[C@H]([C@](C[C@@]4(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)O)OCC(C)C)OC(=O)C)(C)C
InChI InChI=1S/C36H52O16/c1-16(2)14-45-32-26(46-18(4)37)31-33(9,10)30-25(50-30)17(3)27(43)36(52-22(8)41)15-34(11,51-21(7)40)28(47-19(5)38)24(36)29(48-20(6)39)35(32,44)13-12-23(42)49-31/h16-17,24-26,28-32,44H,12-15H2,1-11H3/t17-,24-,25-,26+,28-,29-,30+,31-,32-,34-,35-,36-/m1/s1
InChI Key WVAYGRRRXZJRLY-XEIURFSESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H52O16
Molecular Weight 740.80 g/mol
Exact Mass 740.32553557 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 16
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13-tetraacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-20-(2-methylpropoxy)-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-19-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 + 0.9133 91.33%
Caco-2 - 0.8209 82.09%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7371 73.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.8988 89.88%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9597 95.97%
P-glycoprotein inhibitior + 0.8132 81.32%
P-glycoprotein substrate + 0.5813 58.13%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.7702 77.02%
CYP2C9 inhibition - 0.6976 69.76%
CYP2C19 inhibition - 0.8440 84.40%
CYP2D6 inhibition - 0.9555 95.55%
CYP1A2 inhibition - 0.8212 82.12%
CYP2C8 inhibition - 0.5582 55.82%
CYP inhibitory promiscuity - 0.9759 97.59%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5846 58.46%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.8878 88.78%
Skin irritation - 0.6994 69.94%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5165 51.65%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5734 57.34%
skin sensitisation - 0.8456 84.56%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6316 63.16%
Acute Oral Toxicity (c) III 0.4753 47.53%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.7294 72.94%
Thyroid receptor binding + 0.5344 53.44%
Glucocorticoid receptor binding + 0.7165 71.65%
Aromatase binding + 0.6823 68.23%
PPAR gamma + 0.7480 74.80%
Honey bee toxicity - 0.7107 71.07%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.6687 66.87%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.01% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.27% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.14% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 90.40% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.38% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 88.30% 98.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.51% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.48% 89.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.75% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.82% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.33% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.41% 93.40%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.22% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.12% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.57% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.00% 96.47%

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.
Euphorbia esula

Cross-Links

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PubChem 56659231
LOTUS LTS0059102
wikiData Q105313432