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

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 d466556d-ef5a-415e-a0a0-7a3b00bbf24a
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-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H48O12/c1-11-22(37)43-25-16(4)13-33(40)24(25)27(44-28(38)15(2)3)32(14-41-17(5)34)21(42-18(6)35)12-20-23(30(20,8)9)26(32)31(10,29(33)39)45-19(7)36/h15-16,20-21,23-27,40H,11-14H2,1-10H3/t16-,20-,21+,23-,24+,25-,26-,27+,31-,32+,33+/m0/s1
InChI Key QICPIDYQTBMXLI-HAUPHRLVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O12
Molecular Weight 636.70 g/mol
Exact Mass 636.31457696 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 12
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 [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylpropanoate

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 - 0.7689 76.89%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6802 68.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8425 84.25%
OATP1B3 inhibitior + 0.9584 95.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8516 85.16%
P-glycoprotein inhibitior + 0.8009 80.09%
P-glycoprotein substrate + 0.6229 62.29%
CYP3A4 substrate + 0.6850 68.50%
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 + 0.5468 54.68%
CYP inhibitory promiscuity - 0.9607 96.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6194 61.94%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.8713 87.13%
Skin irritation - 0.6890 68.90%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4724 47.24%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5127 51.27%
skin sensitisation - 0.7383 73.83%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8146 81.46%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.8089 80.89%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding + 0.5669 56.69%
Glucocorticoid receptor binding + 0.7354 73.54%
Aromatase binding + 0.7020 70.20%
PPAR gamma + 0.7438 74.38%
Honey bee toxicity - 0.6410 64.10%
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 99.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.79% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.28% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.34% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 93.22% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.16% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.73% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.00% 89.50%
CHEMBL4040 P28482 MAP kinase ERK2 86.74% 83.82%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.43% 96.77%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.32% 89.34%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.13% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.77% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.56% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.06% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.04% 86.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.89% 95.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.50% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.11% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.71% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.36% 93.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.27% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.16% 96.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.96% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.47% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.19% 90.17%

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 10746652
LOTUS LTS0108218
wikiData Q105221306