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Anabaenopeptin 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 10423bca-1744-44f9-8055-0cd71797b3b5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)CC4=CC=CC=C4
SMILES (Isomeric) C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)CC4=CC=CC=C4
InChI InChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)/t27-,33+,34-,35-,36-,37-/m0/s1
InChI Key JWVKNHDSRADFFA-IFWSNWNESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H57N7O10
Molecular Weight 844.00 g/mol
Exact Mass 843.41669104 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.89
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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161897-73-0
DTXSID001046085

2D Structure

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2D Structure of Anabaenopeptin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5484 54.84%
Caco-2 - 0.8761 87.61%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7248 72.48%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8416 84.16%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8788 87.88%
P-glycoprotein inhibitior + 0.7518 75.18%
P-glycoprotein substrate + 0.8602 86.02%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.6154 61.54%
CYP2C9 inhibition - 0.6736 67.36%
CYP2C19 inhibition - 0.7513 75.13%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition + 0.6751 67.51%
CYP inhibitory promiscuity - 0.8372 83.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6662 66.62%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6533 65.33%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7967 79.67%
Acute Oral Toxicity (c) III 0.6771 67.71%
Estrogen receptor binding + 0.7984 79.84%
Androgen receptor binding + 0.7820 78.20%
Thyroid receptor binding + 0.5856 58.56%
Glucocorticoid receptor binding + 0.6062 60.62%
Aromatase binding + 0.5600 56.00%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.8064 80.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9039 90.39%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.00% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.28% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.09% 97.64%
CHEMBL268 P43235 Cathepsin K 93.49% 96.85%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.57% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.75% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.22% 92.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.75% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.67% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.65% 97.14%
CHEMBL4072 P07858 Cathepsin B 86.35% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.59% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.48% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.40% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.92% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.66% 85.14%
CHEMBL1293287 P14735 Insulin-degrading enzyme 83.65% 88.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.23% 100.00%
CHEMBL3837 P07711 Cathepsin L 83.08% 96.61%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.75% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.19% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.41% 90.17%
CHEMBL236 P41143 Delta opioid receptor 81.09% 99.35%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.90% 98.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.88% 99.17%

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 10418092
LOTUS LTS0121778
wikiData Q75059707