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Tumescenamide B

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 6857281e-501e-4ec9-863e-9730e1fd1578
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3Z,6R,9S,12S,15S,16S)-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]-2,4,6-trimethylnonanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H63N5O8/c1-11-13-24(7)19-25(8)20-26(9)35(47)45-34-27(10)53-40(52)30(12-2)41-36(48)32(21-28-14-16-29(46)17-15-28)43-38(50)33(23(5)6)44-37(49)31(18-22(3)4)42-39(34)51/h12,14-17,22-27,31-34,46H,11,13,18-21H2,1-10H3,(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,45,47)/b30-12-/t24?,25?,26?,27-,31-,32+,33-,34-/m0/s1
InChI Key JDEKCDUJAJBUDG-ADOXOQEKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H63N5O8
Molecular Weight 742.00 g/mol
Exact Mass 741.46766398 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tumescenamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9534 95.34%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6751 67.51%
OATP2B1 inhibitior + 0.5742 57.42%
OATP1B1 inhibitior + 0.8140 81.40%
OATP1B3 inhibitior + 0.8912 89.12%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.9488 94.88%
P-glycoprotein inhibitior + 0.7302 73.02%
P-glycoprotein substrate + 0.8673 86.73%
CYP3A4 substrate + 0.6753 67.53%
CYP2C9 substrate + 0.5936 59.36%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition + 0.8735 87.35%
CYP2C9 inhibition - 0.7971 79.71%
CYP2C19 inhibition - 0.7700 77.00%
CYP2D6 inhibition - 0.9000 90.00%
CYP1A2 inhibition - 0.8529 85.29%
CYP2C8 inhibition + 0.6948 69.48%
CYP inhibitory promiscuity - 0.8580 85.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8111 81.11%
Carcinogenicity (trinary) Non-required 0.6200 62.00%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4420 44.20%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5175 51.75%
skin sensitisation - 0.8338 83.38%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5526 55.26%
Acute Oral Toxicity (c) III 0.6651 66.51%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.7278 72.78%
Thyroid receptor binding + 0.5717 57.17%
Glucocorticoid receptor binding + 0.7108 71.08%
Aromatase binding + 0.6219 62.19%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.7687 76.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9890 98.90%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.95% 83.82%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.33% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.11% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.05% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.04% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.99% 97.25%
CHEMBL242 Q92731 Estrogen receptor beta 91.62% 98.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.60% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.42% 95.56%
CHEMBL3837 P07711 Cathepsin L 90.95% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.40% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.96% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.97% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 87.70% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 86.82% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.34% 97.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.26% 83.10%
CHEMBL1949 P62937 Cyclophilin A 85.50% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.09% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.01% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.71% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.94% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.91% 92.88%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.75% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.55% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.03% 98.59%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.00% 95.50%
CHEMBL236 P41143 Delta opioid receptor 82.21% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 82.19% 94.73%
CHEMBL2514 O95665 Neurotensin receptor 2 81.55% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.49% 98.75%
CHEMBL268 P43235 Cathepsin K 81.37% 96.85%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.10% 97.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.80% 92.29%

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 139583597
LOTUS LTS0267322
wikiData Q75064389