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(2E,4E)-N-[[(2S,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(1R,2R)-2-[(1R,2S)-2-[(1R,2R)-2-[(1S,2R)-2-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-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 4360eaf6-b1d7-463c-af7e-e8e678c65229
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name (2E,4E)-N-[[(2S,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(1R,2R)-2-[(1R,2S)-2-[(1R,2R)-2-[(1S,2R)-2-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-2,4-dienamide
SMILES (Canonical) CC1CC1C=CC2CC2C3CC3C4CC4C5CC5C=CC=CC(=O)NCC6C(C(C(O6)N7CCC(=O)NC7=O)O)O
SMILES (Isomeric) C[C@@H]1C[C@H]1/C=C\[C@H]2C[C@@H]2[C@@H]3C[C@H]3[C@H]4C[C@H]4[C@@H]5C[C@@H]5/C=C/C=C/C(=O)NC[C@H]6[C@@H]([C@H]([C@@H](O6)N7CCC(=O)NC7=O)O)O
InChI InChI=1S/C32H43N3O6/c1-16-10-17(16)6-7-19-12-21(19)23-14-25(23)24-13-22(24)20-11-18(20)4-2-3-5-27(36)33-15-26-29(38)30(39)31(41-26)35-9-8-28(37)34-32(35)40/h2-7,16-26,29-31,38-39H,8-15H2,1H3,(H,33,36)(H,34,37,40)/b4-2+,5-3+,7-6-/t16-,17-,18+,19+,20-,21+,22+,23+,24+,25-,26+,29+,30-,31-/m1/s1
InChI Key QOOORVUXEUQEKV-AULIEQARSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43N3O6
Molecular Weight 565.70 g/mol
Exact Mass 565.31518610 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E)-N-[[(2S,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(1R,2R)-2-[(1R,2S)-2-[(1R,2R)-2-[(1S,2R)-2-[(Z)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-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 + 0.7390 73.90%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5011 50.11%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8888 88.88%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9208 92.08%
P-glycoprotein inhibitior + 0.6618 66.18%
P-glycoprotein substrate + 0.5315 53.15%
CYP3A4 substrate + 0.6618 66.18%
CYP2C9 substrate - 0.7946 79.46%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.9567 95.67%
CYP2C9 inhibition - 0.8558 85.58%
CYP2C19 inhibition - 0.8548 85.48%
CYP2D6 inhibition - 0.9267 92.67%
CYP1A2 inhibition - 0.9168 91.68%
CYP2C8 inhibition - 0.6673 66.73%
CYP inhibitory promiscuity - 0.9566 95.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9412 94.12%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.5137 51.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9540 95.40%
Acute Oral Toxicity (c) III 0.5760 57.60%
Estrogen receptor binding + 0.7750 77.50%
Androgen receptor binding - 0.4814 48.14%
Thyroid receptor binding - 0.5725 57.25%
Glucocorticoid receptor binding + 0.6475 64.75%
Aromatase binding - 0.5080 50.80%
PPAR gamma + 0.7064 70.64%
Honey bee toxicity - 0.7677 76.77%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4670 46.70%

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 97.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.88% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.07% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.59% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.16% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.09% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.00% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 87.45% 98.59%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.11% 95.64%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.64% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.42% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.16% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.57% 100.00%
CHEMBL5028 O14672 ADAM10 82.44% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.38% 91.24%
CHEMBL4208 P20618 Proteasome component C5 81.26% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.71% 86.33%

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 101991492
LOTUS LTS0207821
wikiData Q105225031