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Cyclotheonamide E

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 eeebcb67-dd40-4d27-8b93-ba561669a680
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (2S)-N-[(3S,7E,9S,12S,16S,19S)-12-[(2R)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]-2-[(2-phenylacetyl)amino]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H58N10O9/c1-4-25(2)36-40(60)49-29(22-28-14-17-30(54)18-15-28)16-19-34(55)47-24-32(51-38(58)26(3)48-35(56)23-27-10-6-5-7-11-27)42(62)53-21-9-13-33(53)39(59)50-31(37(57)41(61)52-36)12-8-20-46-43(44)45/h5-7,10-11,14-19,25-26,29,31-33,36,54H,4,8-9,12-13,20-24H2,1-3H3,(H,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,58)(H,52,61)(H4,44,45,46)/b19-16+/t25-,26+,29-,31+,32+,33+,36+/m1/s1
InChI Key JAVOTTCUBDNFEA-YFQACERUSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C43H58N10O9
Molecular Weight 859.00 g/mol
Exact Mass 858.43882347 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -1.03
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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CHEMBL507449
BDBM50269601

2D Structure

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2D Structure of Cyclotheonamide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7814 78.14%
Caco-2 - 0.8782 87.82%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4734 47.34%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8149 81.49%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9370 93.70%
P-glycoprotein inhibitior + 0.7619 76.19%
P-glycoprotein substrate + 0.8815 88.15%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 0.6282 62.82%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition - 0.7388 73.88%
CYP2C9 inhibition - 0.8470 84.70%
CYP2C19 inhibition - 0.8235 82.35%
CYP2D6 inhibition - 0.8752 87.52%
CYP1A2 inhibition - 0.9126 91.26%
CYP2C8 inhibition + 0.7862 78.62%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5773 57.73%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.7666 76.66%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4012 40.12%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5172 51.72%
skin sensitisation - 0.8485 84.85%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5119 51.19%
Acute Oral Toxicity (c) III 0.5888 58.88%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.6882 68.82%
Thyroid receptor binding + 0.6329 63.29%
Glucocorticoid receptor binding + 0.5614 56.14%
Aromatase binding + 0.6111 61.11%
PPAR gamma + 0.7726 77.26%
Honey bee toxicity - 0.7402 74.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9142 91.42%

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
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL204 P00734 Thrombin 99.80% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.91% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.04% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.37% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.78% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.61% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.26% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.08% 93.00%
CHEMBL2535 P11166 Glucose transporter 92.96% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.91% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.76% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.59% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.58% 95.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 88.12% 98.24%
CHEMBL217 P14416 Dopamine D2 receptor 87.26% 95.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.93% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.87% 95.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.42% 82.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.40% 92.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.39% 85.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.32% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.19% 94.66%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.95% 92.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.68% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 85.57% 90.17%
CHEMBL236 P41143 Delta opioid receptor 84.72% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.46% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.06% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 81.98% 97.05%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.53% 90.93%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.84% 88.42%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.07% 82.86%

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 44584171
LOTUS LTS0257415
wikiData Q105124098