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Nostocyclopeptide M1

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 df6fedae-a4f9-4b00-b631-ac7b3611fd10
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,12R,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacos-19-ene-2,5,11,14,17,23-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/t28-,32?,36+,37?,38?,39-,40?,41-/m0/s1
InChI Key DVUWQGYGLZYWGL-QCSTXCLLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H59N7O10
Molecular Weight 882.00 g/mol
Exact Mass 881.43234110 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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Nostocyclopeptide M1
DTXSID501047238

2D Structure

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2D Structure of Nostocyclopeptide M1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7996 79.96%
Caco-2 - 0.8780 87.80%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6874 68.74%
OATP2B1 inhibitior + 0.5567 55.67%
OATP1B1 inhibitior + 0.8360 83.60%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9599 95.99%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate + 0.8480 84.80%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8111 81.11%
CYP3A4 inhibition - 0.8589 85.89%
CYP2C9 inhibition - 0.8930 89.30%
CYP2C19 inhibition - 0.8401 84.01%
CYP2D6 inhibition - 0.8592 85.92%
CYP1A2 inhibition - 0.9639 96.39%
CYP2C8 inhibition + 0.6478 64.78%
CYP inhibitory promiscuity - 0.9493 94.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6551 65.51%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.7844 78.44%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.6107 61.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6473 64.73%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8768 87.68%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6850 68.50%
Acute Oral Toxicity (c) III 0.6219 62.19%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7414 74.14%
Thyroid receptor binding + 0.5739 57.39%
Glucocorticoid receptor binding + 0.5903 59.03%
Aromatase binding + 0.5811 58.11%
PPAR gamma + 0.7731 77.31%
Honey bee toxicity - 0.8153 81.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8476 84.76%

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 99.63% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.11% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 96.43% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.36% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.09% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.41% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.78% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.58% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 91.86% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.89% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.94% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.31% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.89% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.48% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.24% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.20% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.41% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.62% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.42% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.96% 92.88%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.45% 96.69%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.97% 95.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.83% 99.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.53% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 82.40% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.83% 93.56%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.82% 98.46%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.26% 93.00%

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 146683701
LOTUS LTS0019416
wikiData Q105104547