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Nocardiotide 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 9a724b44-c6c6-4d90-bfb5-3664eaaeadd0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,18-bis(1H-indol-3-ylmethyl)-9-methyl-15-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)CC(C)C)CC4=CNC5=CC=CC=C54
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)CC(C)C)CC4=CNC5=CC=CC=C54
InChI InChI=1S/C42H56N8O6/c1-8-24(6)36-42(56)48-33(18-26-20-43-30-15-11-9-13-28(26)30)38(52)47-32(17-22(2)3)39(53)49-35(23(4)5)41(55)45-25(7)37(51)46-34(40(54)50-36)19-27-21-44-31-16-12-10-14-29(27)31/h9-16,20-25,32-36,43-44H,8,17-19H2,1-7H3,(H,45,55)(H,46,51)(H,47,52)(H,48,56)(H,49,53)(H,50,54)/t24-,25-,32-,33-,34-,35-,36-/m0/s1
InChI Key IFGOPJQBSCYFNZ-ROQCHDOVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H56N8O6
Molecular Weight 768.90 g/mol
Exact Mass 768.43228154 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 6
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Nocardiotide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5718 57.18%
OATP2B1 inhibitior + 0.5678 56.78%
OATP1B1 inhibitior + 0.8617 86.17%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.9399 93.99%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.7940 79.40%
P-glycoprotein substrate + 0.7308 73.08%
CYP3A4 substrate + 0.6246 62.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.6655 66.55%
CYP2C9 inhibition - 0.6731 67.31%
CYP2C19 inhibition - 0.5467 54.67%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition - 0.6944 69.44%
CYP2C8 inhibition - 0.6554 65.54%
CYP inhibitory promiscuity + 0.5168 51.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6232 62.32%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9242 92.42%
Skin irritation - 0.8150 81.50%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7957 79.57%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6889 68.89%
Acute Oral Toxicity (c) III 0.5935 59.35%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.6980 69.80%
Thyroid receptor binding + 0.6317 63.17%
Glucocorticoid receptor binding + 0.6914 69.14%
Aromatase binding + 0.6041 60.41%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.7903 79.03%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9127 91.27%

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 98.80% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 98.67% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL1949 P62937 Cyclophilin A 96.99% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.84% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.04% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.37% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.72% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.70% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.93% 96.31%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.58% 83.10%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.56% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.50% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.53% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.20% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.11% 97.25%
CHEMBL2535 P11166 Glucose transporter 84.56% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.51% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 83.70% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.12% 93.99%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.08% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.80% 91.71%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.66% 99.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.03% 92.67%
CHEMBL3401 O75469 Pregnane X receptor 80.12% 94.73%

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 139590713
LOTUS LTS0074548
wikiData Q105112139