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Nostoweipeptin W1

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 5d55a025-4ce0-42d0-9490-1f58aee8eda9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-[acetyl(methyl)amino]-N-[(1S,5R,7S,11S,13S,21S,23S,26R,29S,32S,39R)-29-[(2S)-butan-2-yl]-5,39-dihydroxy-35-(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-11,21-dimethyl-26-(2-methylpropyl)-2,8,14,18,24,27,30,33,36-nonaoxo-15-oxa-3,9,19,25,28,31,34,37-octazapentacyclo[35.3.0.03,7.09,13.019,23]tetracontan-17-yl]-3-phenylpropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H86N10O16/c1-9-35(6)51-56(81)63-43(22-38-15-17-39(74)18-16-38)52(77)64-44(30-72)57(82)70-28-40(75)24-48(70)60(85)71-29-41(76)25-49(71)59(84)69-27-34(5)21-50(69)61(86)87-31-45(65-54(79)46(67(8)36(7)73)23-37-13-11-10-12-14-37)58(83)68-26-33(4)20-47(68)55(80)62-42(19-32(2)3)53(78)66-51/h10-18,32-35,40-51,72,74-76H,9,19-31H2,1-8H3,(H,62,80)(H,63,81)(H,64,77)(H,65,79)(H,66,78)/t33-,34-,35-,40+,41+,42+,43-,44?,45?,46-,47-,48-,49-,50-,51-/m0/s1
InChI Key MMBXLTIUUMSPLR-VRJRVMSLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C61H86N10O16
Molecular Weight 1215.40 g/mol
Exact Mass 1214.62232669 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP 2.30
Atomic LogP (AlogP) -1.51
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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DTXSID701046636

2D Structure

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2D Structure of Nostoweipeptin W1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7963 79.63%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5343 53.43%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8077 80.77%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9501 95.01%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8935 89.35%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.5898 58.98%
CYP2D6 substrate - 0.8120 81.20%
CYP3A4 inhibition - 0.7213 72.13%
CYP2C9 inhibition - 0.8846 88.46%
CYP2C19 inhibition - 0.8737 87.37%
CYP2D6 inhibition - 0.8241 82.41%
CYP1A2 inhibition - 0.9631 96.31%
CYP2C8 inhibition + 0.7287 72.87%
CYP inhibitory promiscuity - 0.9493 94.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7866 78.66%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6660 66.60%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8804 88.04%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5746 57.46%
Acute Oral Toxicity (c) III 0.6223 62.23%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.7621 76.21%
Thyroid receptor binding + 0.6782 67.82%
Glucocorticoid receptor binding + 0.7549 75.49%
Aromatase binding + 0.6659 66.59%
PPAR gamma + 0.7983 79.83%
Honey bee toxicity - 0.6866 68.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5052 50.52%
Fish aquatic toxicity + 0.9652 96.52%

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 99.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.37% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.26% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.42% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.71% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.00% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.73% 91.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.44% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.95% 95.00%
CHEMBL3837 P07711 Cathepsin L 92.00% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.81% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.94% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.82% 95.93%
CHEMBL4072 P07858 Cathepsin B 90.55% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.91% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.95% 97.09%
CHEMBL268 P43235 Cathepsin K 88.53% 96.85%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.74% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.24% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.21% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.04% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.90% 95.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.20% 96.37%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.05% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.56% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.02% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.33% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.22% 95.83%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.01% 85.11%
CHEMBL2514 O95665 Neurotensin receptor 2 81.74% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.59% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.18% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.04% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.41% 88.56%

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 146683675
LOTUS LTS0150935
wikiData Q105167526