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(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4,6-trienamide

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 52fbb5ec-ea44-4af5-8ca1-975c8bebe15f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4,6-trienamide
SMILES (Canonical) C1CCC(CC1)C=CC=CC(=O)NC2=CC(C3C(C2=O)O3)(C=CC=CC=CC(=O)NC4=C(CCC4=O)O)O
SMILES (Isomeric) C1CCC(CC1)/C=C/C=C/C(=O)NC2=C[C@@]([C@@H]3[C@H](C2=O)O3)(/C=C/C=C/C=C/C(=O)NC4=C(CCC4=O)O)O
InChI InChI=1S/C29H32N2O7/c32-21-15-16-22(33)25(21)31-24(35)13-6-1-2-9-17-29(37)18-20(26(36)27-28(29)38-27)30-23(34)14-8-7-12-19-10-4-3-5-11-19/h1-2,6-9,12-14,17-19,27-28,32,37H,3-5,10-11,15-16H2,(H,30,34)(H,31,35)/b2-1+,12-7+,13-6+,14-8+,17-9+/t27-,28-,29+/m0/s1
InChI Key JNNCGBMBOYDZEW-BSHZQBLZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32N2O7
Molecular Weight 520.60 g/mol
Exact Mass 520.22095136 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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136398-54-4
(2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4,6-trienamide
2,4,6-Heptatrienamide, 7-(4-((5-cyclohexyl-1-oxo-2,4-pentadienyl)amino)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-2-yl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-
(2E,4E,6E)-7-((1S,2R,6R)-4-(((2E,4E)-5-cyclohexylpenta-2,4-dienoyl)amino)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-2-yl)-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4,6-trienamide
RefChem:915396
orb2943069
SCHEMBL1229113

2D Structure

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2D Structure of (2E,4E,6E)-7-[(1S,2R,6R)-4-[[(2E,4E)-5-cyclohexylpenta-2,4-dienoyl]amino]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)hepta-2,4,6-trienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5183 51.83%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6682 66.82%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.8845 88.45%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.9124 91.24%
BSEP inhibitior + 0.7350 73.50%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate - 0.6113 61.13%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.9298 92.98%
CYP2C9 inhibition - 0.8270 82.70%
CYP2C19 inhibition - 0.7858 78.58%
CYP2D6 inhibition - 0.9130 91.30%
CYP1A2 inhibition - 0.8301 83.01%
CYP2C8 inhibition + 0.6279 62.79%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5864 58.64%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7592 75.92%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8342 83.42%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6417 64.17%
Acute Oral Toxicity (c) III 0.5342 53.42%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.6938 69.38%
Thyroid receptor binding - 0.5273 52.73%
Glucocorticoid receptor binding + 0.6367 63.67%
Aromatase binding - 0.4916 49.16%
PPAR gamma + 0.7174 71.74%
Honey bee toxicity - 0.8422 84.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7044 70.44%

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 97.10% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.16% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.90% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.88% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL4530 P00488 Coagulation factor XIII 84.96% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.63% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.44% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.14% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.29% 92.62%

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 11005836
LOTUS LTS0106458
wikiData Q105132009