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Nostocyclopeptide A2

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 b3060a0f-bed2-4584-8bf6-a6b31c90f699
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-[(3S,6S,9R,15S,18S,21S,23S)-18-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1
InChI Key OYHPNVXZUBWKJE-BZDICHPASA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54N8O9
Molecular Weight 790.90 g/mol
Exact Mass 790.40137533 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.77
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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CHEBI:80054
CHEMBL506743
DTXSID001047390
BDBM50478552
Q27149205
3-[(3S,6S,9R,15S,18S,21S,23S)-18-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide

2D Structure

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2D Structure of Nostocyclopeptide A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9197 91.97%
Caco-2 - 0.8946 89.46%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5509 55.09%
OATP2B1 inhibitior + 0.5502 55.02%
OATP1B1 inhibitior + 0.8234 82.34%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9352 93.52%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.8846 88.46%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8212 82.12%
CYP3A4 inhibition - 0.7068 70.68%
CYP2C9 inhibition - 0.9404 94.04%
CYP2C19 inhibition - 0.9111 91.11%
CYP2D6 inhibition - 0.8280 82.80%
CYP1A2 inhibition - 0.9533 95.33%
CYP2C8 inhibition + 0.7302 73.02%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6029 60.29%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6474 64.74%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6302 63.02%
Acute Oral Toxicity (c) III 0.6194 61.94%
Estrogen receptor binding + 0.8234 82.34%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding + 0.5910 59.10%
Glucocorticoid receptor binding + 0.5915 59.15%
Aromatase binding + 0.5988 59.88%
PPAR gamma + 0.7481 74.81%
Honey bee toxicity - 0.7630 76.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5352 53.52%
Fish aquatic toxicity + 0.7996 79.96%

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 99.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.31% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.68% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.93% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.89% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.72% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.10% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.32% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.88% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.37% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.63% 82.69%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.58% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.75% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL4071 P08311 Cathepsin G 86.71% 94.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.01% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.19% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.10% 90.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.01% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.50% 85.14%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.38% 99.09%
CHEMBL4040 P28482 MAP kinase ERK2 81.57% 83.82%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.52% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.57% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.01% 95.00%

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 10509499
LOTUS LTS0206194
wikiData Q105203210