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Nobilamide 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 15154a52-4045-4a92-af99-b4a3683febba
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H59N7O10/c1-9-30(42(58)59)45-36(52)25(6)43-40(56)34(24(4)5)48-41(57)35(26(7)50)49-39(55)33(22-29-18-14-11-15-19-29)47-37(53)31(20-23(2)3)46-38(54)32(44-27(8)51)21-28-16-12-10-13-17-28/h9-19,23-26,31-35,50H,20-22H2,1-8H3,(H,43,56)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,57)(H,49,55)(H,58,59)/b30-9-/t25-,26+,31+,32-,33-,34-,35+/m0/s1
InChI Key ZDZXQQBZZWAJHB-XBOHSVBCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H59N7O10
Molecular Weight 822.00 g/mol
Exact Mass 821.43234110 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 22

Synonyms

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(Z)-2-(((2S)-2-(((2S)-2-(((2R,3R)-2-(((2S)-2-(((2R)-2-(((2S)-2-acetamido-3-phenylpropanoyl)amino)-4-methylpentanoyl)amino)-3-phenylpropanoyl)amino)-3-hydroxybutanoyl)amino)-3-methylbutanoyl)amino)propanoyl)amino)but-2-enoic acid
(Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid
RefChem:927849
CHEBI:212494

2D Structure

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2D Structure of Nobilamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9089 90.89%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7136 71.36%
OATP2B1 inhibitior + 0.5716 57.16%
OATP1B1 inhibitior + 0.8937 89.37%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8899 88.99%
BSEP inhibitior + 0.9527 95.27%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.8655 86.55%
CYP3A4 substrate + 0.6123 61.23%
CYP2C9 substrate + 0.6117 61.17%
CYP2D6 substrate - 0.8738 87.38%
CYP3A4 inhibition - 0.6567 65.67%
CYP2C9 inhibition - 0.6307 63.07%
CYP2C19 inhibition - 0.7610 76.10%
CYP2D6 inhibition - 0.8998 89.98%
CYP1A2 inhibition - 0.8301 83.01%
CYP2C8 inhibition - 0.6954 69.54%
CYP inhibitory promiscuity - 0.6942 69.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7411 74.11%
Carcinogenicity (trinary) Non-required 0.5888 58.88%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.8300 83.00%
Skin corrosion - 0.9623 96.23%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3837 38.37%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8784 87.84%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6982 69.82%
Acute Oral Toxicity (c) III 0.6278 62.78%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.6850 68.50%
Thyroid receptor binding + 0.5916 59.16%
Glucocorticoid receptor binding + 0.6658 66.58%
Aromatase binding + 0.5590 55.90%
PPAR gamma + 0.7352 73.52%
Honey bee toxicity - 0.8850 88.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9782 97.82%

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 99.88% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.59% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 98.26% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.74% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.39% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.59% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.39% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.71% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 90.71% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.54% 95.50%
CHEMBL4072 P07858 Cathepsin B 90.53% 93.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.46% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.40% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.27% 96.09%
CHEMBL3308 P55212 Caspase-6 87.47% 97.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.93% 97.64%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.88% 90.93%
CHEMBL2514 O95665 Neurotensin receptor 2 82.97% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.54% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.58% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 80.41% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.39% 95.89%

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 139588382
LOTUS LTS0015708
wikiData Q104938917