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[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-1-(2-methylpropanoyloxymethyl)-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] (2R)-2-methylbutanoate

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 77478c1b-a8b9-410b-b02f-f9457d39256a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-1-(2-methylpropanoyloxymethyl)-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H54O12/c1-12-18(5)31(41)47-29-26-27(46-24(39)13-2)19(6)15-36(26,43)32(42)34(11,48-21(8)38)28-25-22(33(25,9)10)14-23(45-20(7)37)35(28,29)16-44-30(40)17(3)4/h17-19,22-23,25-29,43H,12-16H2,1-11H3/t18-,19+,22+,23-,25+,26-,27+,28+,29-,34+,35-,36-/m1/s1
InChI Key ZFPRYBONBGSXDA-MJODOORZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O12
Molecular Weight 678.80 g/mol
Exact Mass 678.36152715 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-1-(2-methylpropanoyloxymethyl)-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.7984 79.84%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6802 68.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9584 95.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9480 94.80%
P-glycoprotein inhibitior + 0.8101 81.01%
P-glycoprotein substrate + 0.6447 64.47%
CYP3A4 substrate + 0.6971 69.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition - 0.7494 74.94%
CYP2C9 inhibition - 0.7497 74.97%
CYP2C19 inhibition - 0.8600 86.00%
CYP2D6 inhibition - 0.9539 95.39%
CYP1A2 inhibition - 0.8727 87.27%
CYP2C8 inhibition + 0.6108 61.08%
CYP inhibitory promiscuity - 0.9607 96.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6194 61.94%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.8809 88.09%
Skin irritation - 0.6890 68.90%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5752 57.52%
skin sensitisation - 0.7383 73.83%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8646 86.46%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7879 78.79%
Androgen receptor binding + 0.7150 71.50%
Thyroid receptor binding + 0.5331 53.31%
Glucocorticoid receptor binding + 0.7606 76.06%
Aromatase binding + 0.7128 71.28%
PPAR gamma + 0.7249 72.49%
Honey bee toxicity - 0.6347 63.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9747 97.47%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.00% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.43% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.56% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.13% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.25% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 92.22% 98.03%
CHEMBL4040 P28482 MAP kinase ERK2 91.22% 83.82%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.79% 89.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.84% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.71% 96.77%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.59% 95.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.77% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.74% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.09% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.75% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.42% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.87% 96.21%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.33% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.27% 86.33%
CHEMBL236 P41143 Delta opioid receptor 81.97% 99.35%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.65% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.55% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.39% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.31% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.73% 93.00%

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 pithyusa

Cross-Links

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PubChem 162974704
LOTUS LTS0188078
wikiData Q105374568