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Tumescenamide C

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 2c791326-546c-4146-b727-2a60c4c6ec13
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,4S)-N-[(3Z,6R,9R,12S,15S,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4-dimethylheptanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H57N5O8/c1-10-12-22(7)18-23(8)32(44)42-31-24(9)50-37(49)27(11-2)38-33(45)29(19-25-13-15-26(43)16-14-25)40-35(47)30(21(5)6)41-34(46)28(17-20(3)4)39-36(31)48/h11,13-16,20-24,28-31,43H,10,12,17-19H2,1-9H3,(H,38,45)(H,39,48)(H,40,47)(H,41,46)(H,42,44)/b27-11-/t22-,23-,24+,28-,29+,30+,31-/m0/s1
InChI Key CUJBKWCXRLZJMY-AVQLBBDLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H57N5O8
Molecular Weight 699.90 g/mol
Exact Mass 699.42071379 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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(2S,4S)-N-[(3Z,6R,9R,12S,15S,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4-dimethylheptanamide
(2S,4S)-N-((3Z,6R,9R,12S,15S,16R)-3-ethylidene-6-((4-hydroxyphenyl)methyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl)-2,4-dimethylheptanamide
RefChem:192495
SCHEMBL30789040
CHEBI:215020

2D Structure

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2D Structure of Tumescenamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9468 94.68%
Caco-2 - 0.8662 86.62%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6422 64.22%
OATP2B1 inhibitior - 0.5639 56.39%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.8757 87.57%
P-glycoprotein inhibitior + 0.7333 73.33%
P-glycoprotein substrate + 0.8673 86.73%
CYP3A4 substrate + 0.6696 66.96%
CYP2C9 substrate + 0.5936 59.36%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition + 0.8228 82.28%
CYP2C9 inhibition - 0.7810 78.10%
CYP2C19 inhibition - 0.7638 76.38%
CYP2D6 inhibition - 0.9027 90.27%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition + 0.6763 67.63%
CYP inhibitory promiscuity - 0.8530 85.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8111 81.11%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3804 38.04%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5175 51.75%
skin sensitisation - 0.8295 82.95%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6037 60.37%
Acute Oral Toxicity (c) III 0.6678 66.78%
Estrogen receptor binding + 0.7865 78.65%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.5976 59.76%
Glucocorticoid receptor binding + 0.7181 71.81%
Aromatase binding + 0.6249 62.49%
PPAR gamma + 0.7380 73.80%
Honey bee toxicity - 0.7756 77.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9795 97.95%

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 99.42% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.10% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.01% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.33% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.05% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.04% 93.56%
CHEMBL3837 P07711 Cathepsin L 92.03% 96.61%
CHEMBL242 Q92731 Estrogen receptor beta 91.66% 98.35%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.57% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.42% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.48% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.40% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.67% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.96% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.54% 96.47%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.94% 83.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.33% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.09% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.76% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.71% 89.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.58% 96.90%
CHEMBL1949 P62937 Cyclophilin A 84.57% 98.57%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.09% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.94% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.75% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.55% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.00% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 82.69% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 82.62% 94.73%
CHEMBL236 P41143 Delta opioid receptor 82.60% 99.35%
CHEMBL268 P43235 Cathepsin K 82.49% 96.85%
CHEMBL2514 O95665 Neurotensin receptor 2 81.55% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.52% 98.05%
CHEMBL2535 P11166 Glucose transporter 81.29% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.10% 97.09%

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 60171175
LOTUS LTS0015206
wikiData Q104970301