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5,8-Ethenofluoreno[9',1':2,3,4]oxacyclododecino[6,7-c]pyrrole-1,3,17(2H,4H,10H)-trione, 16-ethenyl-3a,9a,9b,11,12,13,13a,13b,16,16a,16b,17a-dodecahydro-12-methyl-

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 62df2e07-c483-4324-92f6-f4e5aab93276
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione
SMILES (Canonical) CC1CCC2C(C1)C3C=CC(C4C3C2OC5=CC=C(CC6C(C4=O)C(=O)NC6=O)C=C5)C=C
SMILES (Isomeric) CC1CCC2C(C1)C3C=CC(C4C3C2OC5=CC=C(CC6C(C4=O)C(=O)NC6=O)C=C5)C=C
InChI InChI=1S/C28H31NO4/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)26-23(18)22(16)25(30)24-21(27(31)29-28(24)32)13-15-5-8-17(33-26)9-6-15/h3,5-9,11,14,16,18-24,26H,1,4,10,12-13H2,2H3,(H,29,31,32)
InChI Key ZEHNBMLTLKOFTM-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H31NO4
Molecular Weight 445.50 g/mol
Exact Mass 445.22530847 g/mol
Topological Polar Surface Area (TPSA) 72.50 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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methyl(vinyl)[?]trione
SCHEMBL14101272
13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

2D Structure

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2D Structure of 5,8-Ethenofluoreno[9',1':2,3,4]oxacyclododecino[6,7-c]pyrrole-1,3,17(2H,4H,10H)-trione, 16-ethenyl-3a,9a,9b,11,12,13,13a,13b,16,16a,16b,17a-dodecahydro-12-methyl-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7365 73.65%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6046 60.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6893 68.93%
BSEP inhibitior + 0.6418 64.18%
P-glycoprotein inhibitior + 0.6505 65.05%
P-glycoprotein substrate + 0.5486 54.86%
CYP3A4 substrate + 0.6614 66.14%
CYP2C9 substrate - 0.7992 79.92%
CYP2D6 substrate - 0.7911 79.11%
CYP3A4 inhibition - 0.6256 62.56%
CYP2C9 inhibition - 0.7321 73.21%
CYP2C19 inhibition - 0.6776 67.76%
CYP2D6 inhibition - 0.8739 87.39%
CYP1A2 inhibition - 0.5510 55.10%
CYP2C8 inhibition + 0.5645 56.45%
CYP inhibitory promiscuity - 0.6625 66.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4722 47.22%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9697 96.97%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7077 70.77%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8505 85.05%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.8188 81.88%
Acute Oral Toxicity (c) III 0.6686 66.86%
Estrogen receptor binding + 0.6661 66.61%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding - 0.5699 56.99%
Glucocorticoid receptor binding + 0.6909 69.09%
Aromatase binding + 0.5398 53.98%
PPAR gamma + 0.6995 69.95%
Honey bee toxicity - 0.6373 63.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9922 99.22%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.29% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.96% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 92.86% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.13% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.51% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.95% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.02% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.81% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.58% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.65% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.39% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.06% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.01% 86.33%
CHEMBL2581 P07339 Cathepsin D 80.81% 98.95%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.25% 88.84%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 16727714
LOTUS LTS0014631
wikiData Q104202333