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[1,10,17-Triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-9-yl] propanoate

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 9744fbf0-1077-4f59-8928-ce6a680a02d9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [1,10,17-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-9-yl] propanoate
SMILES (Canonical) CCC(=O)OC1C(C2(C3(C(C4(CC3(C(C4OC(=O)C)(C5C26C(C1(C)C(C7=COC=C7)OC(=O)C)CC(O5)(O6)CC)OC(=O)C)O)C)CC(=O)OC)COC(=O)C)O)OC(=O)C
SMILES (Isomeric) CCC(=O)OC1C(C2(C3(C(C4(CC3(C(C4OC(=O)C)(C5C26C(C1(C)C(C7=COC=C7)OC(=O)C)CC(O5)(O6)CC)OC(=O)C)O)C)CC(=O)OC)COC(=O)C)O)OC(=O)C
InChI InChI=1S/C42H54O19/c1-11-28(48)58-31-32(56-22(5)45)42(51)38(19-54-20(3)43)26(15-29(49)52-10)35(8)18-39(38,50)41(59-24(7)47,33(35)57-23(6)46)34-40(42)27(16-37(12-2,60-34)61-40)36(31,9)30(55-21(4)44)25-13-14-53-17-25/h13-14,17,26-27,30-34,50-51H,11-12,15-16,18-19H2,1-10H3
InChI Key JUGWFCHHDSEZPH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H54O19
Molecular Weight 862.90 g/mol
Exact Mass 862.32592949 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,10,17-Triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-13-(2-methoxy-2-oxoethyl)-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-9-yl] propanoate

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 - 0.8420 84.20%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6496 64.96%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.7628 76.28%
OATP1B3 inhibitior + 0.9097 90.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8614 86.14%
BSEP inhibitior + 0.9930 99.30%
P-glycoprotein inhibitior + 0.8037 80.37%
P-glycoprotein substrate + 0.7679 76.79%
CYP3A4 substrate + 0.7258 72.58%
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 + 0.7518 75.18%
CYP inhibitory promiscuity - 0.8804 88.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7030 70.30%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7287 72.87%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7795 77.95%
Acute Oral Toxicity (c) I 0.4527 45.27%
Estrogen receptor binding + 0.7703 77.03%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding + 0.6119 61.19%
Glucocorticoid receptor binding + 0.7539 75.39%
Aromatase binding + 0.6597 65.97%
PPAR gamma + 0.7688 76.88%
Honey bee toxicity - 0.6618 66.18%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6600 66.00%
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 99.13% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.63% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.86% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.09% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.04% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.28% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.93% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.47% 94.00%
CHEMBL299 P17252 Protein kinase C alpha 88.01% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 87.12% 97.79%
CHEMBL4208 P20618 Proteasome component C5 86.97% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.70% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.64% 97.25%
CHEMBL5028 O14672 ADAM10 86.17% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.17% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.85% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.15% 94.00%
CHEMBL2581 P07339 Cathepsin D 84.12% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.55% 94.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.31% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.17% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.37% 92.62%
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 75215180
LOTUS LTS0213339
wikiData Q105135230