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Sinulariapeptide A

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 60c34cd0-b6fc-4a5f-ad68-6d2912572839
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3R,6R,12R,15S,18R,21S,24S)-6-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-methyl-12-[(E)-non-3-enyl]-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H69N7O11/c1-6-7-8-9-10-11-12-15-32-16-13-18-37(56)50-39(29(5)53)43(60)47-28(4)44(61)52-25-14-17-35(52)42(59)48-33(23-24-36(46)55)40(57)49-34(26-30-19-21-31(54)22-20-30)41(58)51-38(27(2)3)45(62)63-32/h10-11,19-22,27-29,32-35,38-39,53-54H,6-9,12-18,23-26H2,1-5H3,(H2,46,55)(H,47,60)(H,48,59)(H,49,57)(H,50,56)(H,51,58)/b11-10+/t28-,29-,32+,33+,34-,35+,38+,39-/m1/s1
InChI Key WDEFDBDUAAZKEM-YDYDBITASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H69N7O11
Molecular Weight 884.10 g/mol
Exact Mass 883.50550604 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sinulariapeptide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7554 75.54%
Caco-2 - 0.8773 87.73%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4825 48.25%
OATP2B1 inhibitior - 0.7108 71.08%
OATP1B1 inhibitior + 0.7781 77.81%
OATP1B3 inhibitior + 0.9024 90.24%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8801 88.01%
P-glycoprotein inhibitior + 0.7495 74.95%
P-glycoprotein substrate + 0.8604 86.04%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 0.8182 81.82%
CYP2D6 substrate - 0.8171 81.71%
CYP3A4 inhibition - 0.6590 65.90%
CYP2C9 inhibition - 0.9258 92.58%
CYP2C19 inhibition - 0.8913 89.13%
CYP2D6 inhibition - 0.9025 90.25%
CYP1A2 inhibition - 0.9083 90.83%
CYP2C8 inhibition + 0.7597 75.97%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5857 58.57%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6760 67.60%
Human Ether-a-go-go-Related Gene inhibition - 0.4541 45.41%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5880 58.80%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8869 88.69%
Acute Oral Toxicity (c) III 0.6181 61.81%
Estrogen receptor binding + 0.8481 84.81%
Androgen receptor binding + 0.6321 63.21%
Thyroid receptor binding + 0.5351 53.51%
Glucocorticoid receptor binding + 0.5600 56.00%
Aromatase binding + 0.5936 59.36%
PPAR gamma + 0.7697 76.97%
Honey bee toxicity - 0.8073 80.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5053 50.53%
Fish aquatic toxicity + 0.9625 96.25%

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 99.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.19% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.78% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.89% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.71% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.48% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 96.41% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.37% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.98% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.44% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.45% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 91.04% 97.05%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.19% 95.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.16% 99.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.80% 89.00%
CHEMBL1949 P62937 Cyclophilin A 89.25% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.33% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.96% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.93% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.75% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.14% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 85.00% 95.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.70% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.59% 88.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.47% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.32% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.41% 90.93%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.19% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.15% 93.03%
CHEMBL2514 O95665 Neurotensin receptor 2 81.74% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 80.95% 92.97%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.38% 85.00%

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 139591009
LOTUS LTS0164777
wikiData Q105302299