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Tawicyclamide 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 d3129cbd-9522-43e8-900f-32b9e9be962d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2R,5R,9S,16S,19S,25S)-2-butan-2-yl-9-(2-methylpropyl)-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)/t20?,21-,23-,25-,26-,27-,28+/m0/s1
InChI Key NPLDQKMDNMUEOR-FUSHMCONSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52N8O5S3
Molecular Weight 773.10 g/mol
Exact Mass 772.32228031 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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(2R,5R,9S,16S,19S,25S)-2-butan-2-yl-9-(2-methylpropyl)-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
(2R,5R,9S,16S,19S,25S)-2-butan-2-yl-9-(2-methylpropyl)-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo(26.2.1.15,8.112,15.019,23)tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
RefChem:187557
(12Z,52Z,54R,92Z,132S,2R,6S,10S,15S)-2-((S)-sec-butyl)-6-isobutyl-10,15-diisopropyl-54,55-dihydro-3,7,11,16-tetraaza-1(2,4),5,9(4,2)-trithiazola-13(2,1)-pyrrolidinacycloheptadecaphane-4,8,12,14,17-pentaone
CHEBI:210750

2D Structure

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2D Structure of Tawicyclamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8274 82.74%
Caco-2 - 0.8490 84.90%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4214 42.14%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7356 73.56%
P-glycoprotein inhibitior + 0.7629 76.29%
P-glycoprotein substrate + 0.7931 79.31%
CYP3A4 substrate + 0.6595 65.95%
CYP2C9 substrate - 0.5910 59.10%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.7037 70.37%
CYP2C9 inhibition - 0.7470 74.70%
CYP2C19 inhibition - 0.5761 57.61%
CYP2D6 inhibition - 0.8659 86.59%
CYP1A2 inhibition - 0.7928 79.28%
CYP2C8 inhibition + 0.5400 54.00%
CYP inhibitory promiscuity - 0.8869 88.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6265 62.65%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7633 76.33%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4543 45.43%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6017 60.17%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6175 61.75%
Acute Oral Toxicity (c) III 0.6435 64.35%
Estrogen receptor binding + 0.7578 75.78%
Androgen receptor binding + 0.6966 69.66%
Thyroid receptor binding + 0.5549 55.49%
Glucocorticoid receptor binding + 0.6105 61.05%
Aromatase binding + 0.6801 68.01%
PPAR gamma + 0.6568 65.68%
Honey bee toxicity - 0.7744 77.44%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9526 95.26%

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 99.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.60% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.06% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.89% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 93.55% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 92.81% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 92.80% 92.97%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.73% 98.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.59% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.34% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.96% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.64% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.81% 99.23%
CHEMBL1978 P11511 Cytochrome P450 19A1 88.58% 91.76%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.62% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.53% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.10% 97.64%
CHEMBL2443 P49862 Kallikrein 7 86.65% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.28% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.06% 82.69%
CHEMBL3384 Q16512 Protein kinase N1 86.05% 80.71%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.99% 96.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.82% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.73% 88.56%
CHEMBL3691 Q13822 Autotaxin 85.61% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.98% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.40% 96.90%
CHEMBL228 P31645 Serotonin transporter 82.73% 95.51%
CHEMBL1949 P62937 Cyclophilin A 81.99% 98.57%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.82% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.12% 95.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.10% 99.29%

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 10350247
LOTUS LTS0210844
wikiData Q105183117