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Methyl 2-[9,10,17-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-1,11,16-trihydroxy-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 5c4f78b2-7143-4587-ad45-8282eb9b8d99
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl 2-[9,10,17-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-1,11,16-trihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
SMILES (Canonical) CCC12CC3C(C(C(C4(C3(O1)C(O2)C5(C(C6(CC5(C4(C6CC(=O)OC)COC(=O)C)O)C)OC(=O)C)O)O)OC(=O)C)OC(=O)C)(C)C(C7=COC=C7)OC(=O)C
SMILES (Isomeric) CCC12CC3C(C(C(C4(C3(O1)C(O2)C5(C(C6(CC5(C4(C6CC(=O)OC)COC(=O)C)O)C)OC(=O)C)O)O)OC(=O)C)OC(=O)C)(C)C(C7=COC=C7)OC(=O)C
InChI InChI=1S/C39H50O18/c1-10-34-14-25-33(8,27(52-19(3)41)23-11-12-50-15-23)28(53-20(4)42)29(54-21(5)43)39(48)35(17-51-18(2)40)24(13-26(45)49-9)32(7)16-36(35,46)37(47,30(32)55-22(6)44)31(56-34)38(25,39)57-34/h11-12,15,24-25,27-31,46-48H,10,13-14,16-17H2,1-9H3
InChI Key YDSOCXSUYIDVBU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O18
Molecular Weight 806.80 g/mol
Exact Mass 806.29971474 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 18
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[9,10,17-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-1,11,16-trihydroxy-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 + 0.8507 85.07%
Caco-2 - 0.8411 84.11%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6542 65.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7423 74.23%
OATP1B3 inhibitior + 0.9132 91.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.7885 78.85%
P-glycoprotein substrate + 0.7335 73.35%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8508 85.08%
CYP3A4 inhibition - 0.6351 63.51%
CYP2C9 inhibition - 0.9112 91.12%
CYP2C19 inhibition - 0.9181 91.81%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8976 89.76%
CYP2C8 inhibition + 0.6688 66.88%
CYP inhibitory promiscuity - 0.9345 93.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6150 61.50%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8949 89.49%
Skin irritation - 0.6997 69.97%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7633 76.33%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6716 67.16%
skin sensitisation - 0.9068 90.68%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6704 67.04%
Acute Oral Toxicity (c) I 0.3576 35.76%
Estrogen receptor binding + 0.7732 77.32%
Androgen receptor binding + 0.7692 76.92%
Thyroid receptor binding + 0.5971 59.71%
Glucocorticoid receptor binding + 0.7210 72.10%
Aromatase binding + 0.6682 66.82%
PPAR gamma + 0.7478 74.78%
Honey bee toxicity - 0.6932 69.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9743 97.43%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.38% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.39% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 92.40% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 92.04% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.04% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 90.18% 98.03%
CHEMBL2581 P07339 Cathepsin D 89.06% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.60% 91.19%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 88.12% 91.65%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.51% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.90% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.87% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.61% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.41% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.23% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.11% 99.17%
CHEMBL5028 O14672 ADAM10 85.01% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.23% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.98% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.70% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.28% 94.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.10% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.21% 82.50%

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 75215178
LOTUS LTS0148467
wikiData Q105347013