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[Met6] Nodulapeptin C

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 dd09ed78-934e-4e0b-8140-b3b2564478c9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CCSC
SMILES (Isomeric) CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CCSC
InChI InChI=1S/C44H65N7O9S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-61-4)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(24-27-62-5)46-39(32)54/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChI Key UVYPXLQJIYVPPA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H65N7O9S2
Molecular Weight 900.20 g/mol
Exact Mass 899.42851902 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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DTXSID201334781

2D Structure

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2D Structure of [Met6] Nodulapeptin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7209 72.09%
Caco-2 - 0.8712 87.12%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4980 49.80%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.8129 81.29%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9483 94.83%
P-glycoprotein inhibitior + 0.7531 75.31%
P-glycoprotein substrate + 0.8434 84.34%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition + 0.5981 59.81%
CYP2C9 inhibition - 0.7400 74.00%
CYP2C19 inhibition - 0.8379 83.79%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.7360 73.60%
CYP inhibitory promiscuity - 0.9135 91.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6397 63.97%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9102 91.02%
Skin irritation - 0.7799 77.99%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4479 44.79%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5605 56.05%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7968 79.68%
Acute Oral Toxicity (c) III 0.6648 66.48%
Estrogen receptor binding + 0.8216 82.16%
Androgen receptor binding + 0.7309 73.09%
Thyroid receptor binding + 0.5700 57.00%
Glucocorticoid receptor binding + 0.5747 57.47%
Aromatase binding + 0.6266 62.66%
PPAR gamma + 0.7655 76.55%
Honey bee toxicity - 0.7892 78.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9655 96.55%

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 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL268 P43235 Cathepsin K 95.07% 96.85%
CHEMBL226 P30542 Adenosine A1 receptor 94.88% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.60% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.75% 90.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.75% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.16% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.56% 90.71%
CHEMBL4072 P07858 Cathepsin B 89.55% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.04% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.78% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.62% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.82% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.67% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.31% 95.56%
CHEMBL3202 P48147 Prolyl endopeptidase 87.24% 90.65%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.99% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.82% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.84% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.49% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.24% 93.03%
CHEMBL4208 P20618 Proteasome component C5 82.20% 90.00%
CHEMBL2535 P11166 Glucose transporter 82.12% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.91% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.83% 97.25%
CHEMBL2514 O95665 Neurotensin receptor 2 81.23% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.87% 95.89%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.55% 90.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.07% 94.23%

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 146684826
LOTUS LTS0229156
wikiData Q105280187