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[17-[Acetyloxy(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2,3-dimethyloxirane-2-carboxylate

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 fc629c66-5aa2-4fb6-b9f1-cb09a52b79d0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [17-[acetyloxy(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2,3-dimethyloxirane-2-carboxylate
SMILES (Canonical) CC1C(O1)(C)C(=O)OC2C3(CC4(C25C(C67C8(C(CC(C6(C4(C3CC(=O)OC)C)OC(O8)(O7)C)O)(C)C(C9=COC=C9)OC(=O)C)CC(=O)OC)OC(O5)(C)OC)O)C
SMILES (Isomeric) CC1C(O1)(C)C(=O)OC2C3(CC4(C25C(C67C8(C(CC(C6(C4(C3CC(=O)OC)C)OC(O8)(O7)C)O)(C)C(C9=COC=C9)OC(=O)C)CC(=O)OC)OC(O5)(C)OC)O)C
InChI InChI=1S/C40H52O18/c1-19-32(5,53-19)29(45)52-27-30(3)18-36(46)33(6,22(30)14-24(43)47-9)39-23(42)15-31(4,26(51-20(2)41)21-12-13-50-17-21)37(16-25(44)48-10)40(39,58-35(8,55-37)57-39)28-38(27,36)56-34(7,49-11)54-28/h12-13,17,19,22-23,26-28,42,46H,14-16,18H2,1-11H3
InChI Key MWWCHTJWDVKJJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O18
Molecular Weight 820.80 g/mol
Exact Mass 820.31536481 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 2.10
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[Acetyloxy(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2,3-dimethyloxirane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9435 94.35%
Caco-2 - 0.8442 84.42%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6505 65.05%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.7596 75.96%
OATP1B3 inhibitior - 0.2855 28.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9817 98.17%
P-glycoprotein inhibitior + 0.7783 77.83%
P-glycoprotein substrate + 0.7992 79.92%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8303 83.03%
CYP3A4 inhibition + 0.6487 64.87%
CYP2C9 inhibition - 0.8632 86.32%
CYP2C19 inhibition - 0.8558 85.58%
CYP2D6 inhibition - 0.9090 90.90%
CYP1A2 inhibition - 0.8238 82.38%
CYP2C8 inhibition + 0.7372 73.72%
CYP inhibitory promiscuity - 0.8917 89.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4978 49.78%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7000 70.00%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6992 69.92%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8624 86.24%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7772 77.72%
Acute Oral Toxicity (c) I 0.5315 53.15%
Estrogen receptor binding + 0.7418 74.18%
Androgen receptor binding + 0.7750 77.50%
Thyroid receptor binding + 0.6082 60.82%
Glucocorticoid receptor binding + 0.7526 75.26%
Aromatase binding + 0.7073 70.73%
PPAR gamma + 0.7656 76.56%
Honey bee toxicity - 0.6632 66.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
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 99.50% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 98.64% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.44% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.57% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.75% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.55% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 89.85% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.89% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.11% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.63% 91.19%
CHEMBL2581 P07339 Cathepsin D 85.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.79% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL5028 O14672 ADAM10 84.12% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.79% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.63% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.58% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.34% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.29% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.54% 93.56%

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 mahagoni

Cross-Links

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PubChem 73156359
LOTUS LTS0058478
wikiData Q105173820