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Nostocyclin

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 eb2b6dfd-61c6-40e5-b52f-820ae66fe972
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[1-[[(2S,8S,11R,12S)-2,5-dibenzyl-21-hydroxy-15-(2-hydroxyethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H76N8O15/c1-7-32(4)46(61-51(73)43(68)30-36-18-20-37(67)21-19-36)52(74)57-39(25-27-66)49(71)62-47-33(5)79-56(78)45(31(2)3)60-50(72)41(28-34-14-10-8-11-15-34)63(6)55(77)42(29-35-16-12-9-13-17-35)64-44(69)23-22-40(54(64)76)59-48(70)38(24-26-65)58-53(47)75/h8-21,31-33,38-47,65-69H,7,22-30H2,1-6H3,(H,57,74)(H,58,75)(H,59,70)(H,60,72)(H,61,73)(H,62,71)/t32?,33-,38?,39?,40?,41?,42+,43?,44?,45+,46+,47+/m1/s1
InChI Key DRMWSLAWGFOSBA-SODFLBCDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C56H76N8O15
Molecular Weight 1101.20 g/mol
Exact Mass 1100.54301375 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 3.00
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 19

Synonyms

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DTXSID401047223

2D Structure

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2D Structure of Nostocyclin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7722 77.22%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4823 48.23%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8097 80.97%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9182 91.82%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.8748 87.48%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8369 83.69%
CYP3A4 inhibition - 0.7331 73.31%
CYP2C9 inhibition - 0.8360 83.60%
CYP2C19 inhibition - 0.8490 84.90%
CYP2D6 inhibition - 0.8866 88.66%
CYP1A2 inhibition - 0.9345 93.45%
CYP2C8 inhibition + 0.7396 73.96%
CYP inhibitory promiscuity - 0.9735 97.35%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6282 62.82%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.7867 78.67%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6779 67.79%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5864 58.64%
Acute Oral Toxicity (c) III 0.6578 65.78%
Estrogen receptor binding + 0.7744 77.44%
Androgen receptor binding + 0.7325 73.25%
Thyroid receptor binding + 0.6029 60.29%
Glucocorticoid receptor binding + 0.6672 66.72%
Aromatase binding + 0.6242 62.42%
PPAR gamma + 0.7896 78.96%
Honey bee toxicity - 0.7136 71.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7678 76.78%

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 99.94% 98.95%
CHEMBL4072 P07858 Cathepsin B 99.30% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL3837 P07711 Cathepsin L 96.52% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.31% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.99% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.96% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.82% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.76% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.30% 93.56%
CHEMBL268 P43235 Cathepsin K 91.63% 96.85%
CHEMBL1949 P62937 Cyclophilin A 88.91% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.42% 89.00%
CHEMBL2514 O95665 Neurotensin receptor 2 88.06% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.89% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.45% 93.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.54% 90.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.08% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.64% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.93% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.49% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 84.43% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.05% 89.67%
CHEMBL340 P08684 Cytochrome P450 3A4 83.93% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.29% 95.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.67% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.85% 86.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.65% 94.66%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.21% 85.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.87% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.84% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.69% 88.56%
CHEMBL226 P30542 Adenosine A1 receptor 80.48% 95.93%

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 139585618
LOTUS LTS0057768
wikiData Q77483706