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Methyl 2-[1,9,10,17-tetraacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-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 b13cac17-1c3d-4793-becd-fef4a0296147
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl 2-[1,9,10,17-tetraacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H52O19/c1-11-36-15-27-35(9,29(54-20(3)43)25-12-13-52-16-25)30(55-21(4)44)31(56-22(5)45)41(50)37(18-53-19(2)42)26(14-28(48)51-10)34(8)17-38(37,49)40(58-24(7)47,32(34)57-23(6)46)33(59-36)39(27,41)60-36/h12-13,16,26-27,29-33,49-50H,11,14-15,17-18H2,1-10H3
InChI Key QVFWZVSSLLXUKN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H52O19
Molecular Weight 848.80 g/mol
Exact Mass 848.31027942 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[1,9,10,17-tetraacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-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 + 0.9256 92.56%
Caco-2 - 0.8417 84.17%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6496 64.96%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.7527 75.27%
OATP1B3 inhibitior + 0.9097 90.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8614 86.14%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.8026 80.26%
P-glycoprotein substrate + 0.7443 74.43%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.5736 57.36%
CYP2C9 inhibition - 0.8931 89.31%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7171 71.71%
CYP inhibitory promiscuity - 0.8804 88.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8949 89.49%
Skin irritation - 0.7030 70.30%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7685 76.85%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7314 73.14%
Acute Oral Toxicity (c) I 0.4527 45.27%
Estrogen receptor binding + 0.7744 77.44%
Androgen receptor binding + 0.7750 77.50%
Thyroid receptor binding + 0.6081 60.81%
Glucocorticoid receptor binding + 0.7410 74.10%
Aromatase binding + 0.6685 66.85%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity - 0.6827 68.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9709 97.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.01% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.84% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.78% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.56% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.55% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 90.53% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.28% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 89.38% 98.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.00% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.52% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.34% 95.71%
CHEMBL5028 O14672 ADAM10 86.17% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.14% 97.25%
CHEMBL2581 P07339 Cathepsin D 84.49% 98.95%
CHEMBL4208 P20618 Proteasome component C5 84.23% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.01% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.82% 94.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.79% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.96% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.94% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.51% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.88% 91.65%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.68% 92.62%
CHEMBL1951 P21397 Monoamine oxidase A 81.00% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.54% 96.00%

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.
Chukrasia tabularis

Cross-Links

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PubChem 75215179
LOTUS LTS0000303
wikiData Q105228640