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[(1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-acetyloxy-8-[(R)-acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-propanoyloxy-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl] (E)-2-methylbut-2-enoate

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 56b24447-8ee6-46fe-b5ef-1838245fe1c6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-acetyloxy-8-[(R)-acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-propanoyloxy-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H50O16/c1-10-21(3)31(47)53-32-35(7)19-39-37(20-50-29(46)16-25(35)37)38-14-13-34(6,30(51-22(4)42)24-12-15-49-18-24)26(17-28(45)48-9)40(38,57-36(8,55-38)56-39)33(52-27(44)11-2)41(32,39)54-23(5)43/h10,12,15,18,25-26,30,32-33H,11,13-14,16-17,19-20H2,1-9H3/b21-10+/t25-,26+,30-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-/m0/s1
InChI Key QEKCNVYECXGGRN-FMZUOJBTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H50O16
Molecular Weight 798.80 g/mol
Exact Mass 798.30988550 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3R,5S,8R,9R,10R,11S,12S,13S,14R,15S,20R)-12-acetyloxy-8-[(R)-acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-propanoyloxy-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.8245 82.45%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7625 76.25%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.7412 74.12%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8363 83.63%
P-glycoprotein substrate + 0.7926 79.26%
CYP3A4 substrate + 0.7302 73.02%
CYP2C9 substrate - 0.8251 82.51%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition + 0.5126 51.26%
CYP2C9 inhibition - 0.8575 85.75%
CYP2C19 inhibition - 0.7896 78.96%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.7556 75.56%
CYP2C8 inhibition + 0.7877 78.77%
CYP inhibitory promiscuity - 0.5566 55.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5628 56.28%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8877 88.77%
Skin irritation - 0.7003 70.03%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.5598 55.98%
Human Ether-a-go-go-Related Gene inhibition + 0.8336 83.36%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8715 87.15%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5107 51.07%
Acute Oral Toxicity (c) I 0.3745 37.45%
Estrogen receptor binding + 0.7916 79.16%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6380 63.80%
Glucocorticoid receptor binding + 0.7915 79.15%
Aromatase binding + 0.6849 68.49%
PPAR gamma + 0.7629 76.29%
Honey bee toxicity - 0.6315 63.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9958 99.58%

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 99.42% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.56% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.82% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.45% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.07% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 92.48% 95.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.83% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.73% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.33% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.45% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.45% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.37% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.36% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.93% 92.62%
CHEMBL5028 O14672 ADAM10 84.39% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.86% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.81% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.10% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.84% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.74% 80.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.43% 83.82%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.35% 89.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.19% 83.10%

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.
Swietenia macrophylla

Cross-Links

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PubChem 162932983
LOTUS LTS0017042
wikiData Q105219254