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(2E,4E,6R)-N-[(3R,4S)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4,6-trimethyldeca-2,4-dienamide

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 7d098787-311d-40c7-9bb9-e9121e026756
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (2E,4E,6R)-N-[(3R,4S)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4,6-trimethyldeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40N2O7/c1-5-6-11-20(2)16-21(3)17-22(4)30(39)32-23-19-31(40,27(37)18-26(23)36)15-10-8-7-9-12-28(38)33-29-24(34)13-14-25(29)35/h7-10,12,15-17,19-20,27,34,37,40H,5-6,11,13-14,18H2,1-4H3,(H,32,39)(H,33,38)/b8-7+,12-9+,15-10+,21-16+,22-17+/t20-,27+,31-/m1/s1
InChI Key VUBKFRUSHLYSFD-QLNUJKCTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40N2O7
Molecular Weight 552.70 g/mol
Exact Mass 552.28355162 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,6R)-N-[(3R,4S)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4,6-trimethyldeca-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7764 77.64%
Caco-2 - 0.8417 84.17%
Blood Brain Barrier - 0.5351 53.51%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7415 74.15%
OATP2B1 inhibitior + 0.7189 71.89%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9358 93.58%
P-glycoprotein inhibitior + 0.7550 75.50%
P-glycoprotein substrate + 0.7065 70.65%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.7556 75.56%
CYP2C9 inhibition - 0.7592 75.92%
CYP2C19 inhibition - 0.7259 72.59%
CYP2D6 inhibition - 0.9089 90.89%
CYP1A2 inhibition - 0.8456 84.56%
CYP2C8 inhibition + 0.5179 51.79%
CYP inhibitory promiscuity - 0.6862 68.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9419 94.19%
Skin irritation - 0.7350 73.50%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7835 78.35%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5442 54.42%
Acute Oral Toxicity (c) III 0.5591 55.91%
Estrogen receptor binding + 0.7667 76.67%
Androgen receptor binding + 0.7010 70.10%
Thyroid receptor binding + 0.6082 60.82%
Glucocorticoid receptor binding + 0.7418 74.18%
Aromatase binding + 0.5932 59.32%
PPAR gamma + 0.7261 72.61%
Honey bee toxicity - 0.8108 81.08%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8423 84.23%

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 98.46% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.55% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.28% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.70% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 92.72% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 91.85% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.58% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.39% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.02% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.05% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.18% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.76% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.73% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.54% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.36% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.12% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.43% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.02% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.47% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.46% 94.00%
CHEMBL3776 Q14790 Caspase-8 80.39% 97.06%

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.
There are no matching plants.

Cross-Links

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PubChem 101658978
LOTUS LTS0039256
wikiData Q105293170