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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-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate

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 028b8fa0-e198-4060-ba2e-565bf8f897bc
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-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52O12/c1-11-13-24(39)43-16-34-22(44-19(6)36)14-21-25(32(21,8)9)28(34)33(10,47-20(7)37)31(41)35(42)15-18(5)27(45-23(38)12-2)26(35)29(34)46-30(40)17(3)4/h17-18,21-22,25-29,42H,11-16H2,1-10H3/t18-,21-,22+,25-,26+,27-,28-,29+,33-,34+,35+/m0/s1
InChI Key JWOFUUKFAADSRU-XJYWDSRFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O12
Molecular Weight 664.80 g/mol
Exact Mass 664.34587709 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.72
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-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.7907 79.07%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9662 96.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9383 93.83%
P-glycoprotein inhibitior + 0.8104 81.04%
P-glycoprotein substrate + 0.6694 66.94%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition - 0.8325 83.25%
CYP2C9 inhibition - 0.6452 64.52%
CYP2C19 inhibition - 0.8767 87.67%
CYP2D6 inhibition - 0.9523 95.23%
CYP1A2 inhibition - 0.8926 89.26%
CYP2C8 inhibition + 0.5974 59.74%
CYP inhibitory promiscuity - 0.9673 96.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6665 66.65%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8869 88.69%
Skin irritation - 0.6154 61.54%
Skin corrosion - 0.9535 95.35%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4839 48.39%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8193 81.93%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6586 65.86%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8893 88.93%
Acute Oral Toxicity (c) III 0.4818 48.18%
Estrogen receptor binding + 0.7658 76.58%
Androgen receptor binding + 0.6888 68.88%
Thyroid receptor binding + 0.5227 52.27%
Glucocorticoid receptor binding + 0.7538 75.38%
Aromatase binding + 0.7185 71.85%
PPAR gamma + 0.7188 71.88%
Honey bee toxicity - 0.6295 62.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9804 98.04%

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 99.73% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.29% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 95.85% 98.03%
CHEMBL2581 P07339 Cathepsin D 95.12% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.98% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.48% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.50% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.83% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.44% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 88.07% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.28% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.58% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.01% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.39% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.37% 89.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.41% 95.36%
CHEMBL5255 O00206 Toll-like receptor 4 83.40% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.99% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.29% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.23% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.97% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.90% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.33% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.23% 96.47%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.28% 94.00%

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 163037946
LOTUS LTS0084311
wikiData Q105136247