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[17-[Acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 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 654e2980-8ff1-4052-9e97-5ebd3a29246e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [17-[acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2-methylbut-2-enoate
SMILES (Canonical) CCC1(OC2C3(O1)C(C4(CC3(C(C4CC(=O)OC)(C56C27C(C(CC5O)(C)C(C8=COC=C8)OC(=O)C)(OC(O6)(O7)C)CC(=O)OC)C)O)C)OC(=O)C(=CC)C)OC
SMILES (Isomeric) CCC1(OC2C3(O1)C(C4(CC3(C(C4CC(=O)OC)(C56C27C(C(CC5O)(C)C(C8=COC=C8)OC(=O)C)(OC(O6)(O7)C)CC(=O)OC)C)O)C)OC(=O)C(=CC)C)OC
InChI InChI=1S/C41H54O17/c1-12-21(3)29(46)53-30-32(5)20-36(47)34(7,24(32)16-26(44)48-9)40-25(43)17-33(6,28(52-22(4)42)23-14-15-51-19-23)37(18-27(45)49-10)41(40,57-35(8,55-37)56-40)31-39(30,36)58-38(13-2,50-11)54-31/h12,14-15,19,24-25,28,30-31,43,47H,13,16-18,20H2,1-11H3
InChI Key UHYLXNDBODUIRM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H54O17
Molecular Weight 818.90 g/mol
Exact Mass 818.33610025 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 11

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]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 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 + 0.9863 98.63%
Caco-2 - 0.8348 83.48%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6491 64.91%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.7644 76.44%
OATP1B3 inhibitior + 0.8214 82.14%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9944 99.44%
P-glycoprotein inhibitior + 0.7939 79.39%
P-glycoprotein substrate + 0.7946 79.46%
CYP3A4 substrate + 0.7326 73.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition + 0.8191 81.91%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.8314 83.14%
CYP2D6 inhibition - 0.9095 90.95%
CYP1A2 inhibition - 0.8209 82.09%
CYP2C8 inhibition + 0.7562 75.62%
CYP inhibitory promiscuity - 0.7016 70.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4280 42.80%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8937 89.37%
Skin irritation - 0.5875 58.75%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7904 79.04%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8399 83.99%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5648 56.48%
Acute Oral Toxicity (c) I 0.5049 50.49%
Estrogen receptor binding + 0.7671 76.71%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.6129 61.29%
Glucocorticoid receptor binding + 0.7618 76.18%
Aromatase binding + 0.6981 69.81%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.6470 64.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9942 99.42%

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 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.32% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.18% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 91.97% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 91.27% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.05% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.59% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.68% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 85.11% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.22% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.99% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.41% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.19% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.69% 94.00%
CHEMBL2581 P07339 Cathepsin D 82.12% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.03% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.98% 94.80%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.79% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.53% 82.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.37% 100.00%

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.
Swietenia mahogani

Cross-Links

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PubChem 85316081
LOTUS LTS0222921
wikiData Q105273168