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Memnopeptide 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 c0ea77fc-f219-4bbb-b7cd-c45af0ece25a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 1-[1-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-4-methylsulfinylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C(CCS(=O)C)C(=O)NC(CC6=CN=CN6)C(=O)NC(CCC(=O)N)C(=O)N7CCCC7C(=O)NC(CC8=CN=CN8)C(=O)NC(CCC(=O)N)C(=O)N9CCCC9C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)O)C)O)(C)C
SMILES (Isomeric) C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)C(CCS(=O)C)C(=O)NC(CC6=CN=CN6)C(=O)NC(CCC(=O)N)C(=O)N7CCCC7C(=O)NC(CC8=CN=CN8)C(=O)NC(CCC(=O)N)C(=O)N9CCCC9C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)O)(CC[C@H](C2(C)C)O)C
InChI InChI=1S/C76H108N16O18S/c1-40(2)30-51(71(105)90-27-10-14-55(90)72(106)91-28-11-15-56(91)73(107)108)87-66(100)53-13-9-26-89(53)70(104)48(18-21-61(78)96)83-63(97)49(31-42-35-79-38-81-42)85-65(99)52-12-8-25-88(52)69(103)47(17-20-60(77)95)84-64(98)50(32-43-36-80-39-82-43)86-67(101)54(23-29-111(7)109)92-37-46-44(68(92)102)33-57(93)45-34-76(110-62(45)46)41(3)16-19-58-74(4,5)59(94)22-24-75(58,76)6/h33,35-36,38-41,47-56,58-59,93-94H,8-32,34,37H2,1-7H3,(H2,77,95)(H2,78,96)(H,79,81)(H,80,82)(H,83,97)(H,84,98)(H,85,99)(H,86,101)(H,87,100)(H,107,108)/t41-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,58+,59-,75+,76-,111?/m1/s1
InChI Key GRBLBISGALXJDT-LHTGWLQBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C76H108N16O18S
Molecular Weight 1565.80 g/mol
Exact Mass 1564.77482183 g/mol
Topological Polar Surface Area (TPSA) 514.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Memnopeptide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8612 86.12%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5057 50.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7947 79.47%
OATP1B3 inhibitior + 0.9209 92.09%
MATE1 inhibitior - 0.8455 84.55%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9808 98.08%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8509 85.09%
CYP3A4 substrate + 0.7565 75.65%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.8484 84.84%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7224 72.24%
CYP2C19 inhibition - 0.7334 73.34%
CYP2D6 inhibition - 0.8419 84.19%
CYP1A2 inhibition - 0.7747 77.47%
CYP2C8 inhibition + 0.8352 83.52%
CYP inhibitory promiscuity - 0.8414 84.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5934 59.34%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7679 76.79%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7061 70.61%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5594 55.94%
skin sensitisation - 0.8509 85.09%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9358 93.58%
Acute Oral Toxicity (c) III 0.5849 58.49%
Estrogen receptor binding - 0.6143 61.43%
Androgen receptor binding + 0.7693 76.93%
Thyroid receptor binding + 0.8183 81.83%
Glucocorticoid receptor binding + 0.8469 84.69%
Aromatase binding + 0.8235 82.35%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.6306 63.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9544 95.44%

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 99.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 99.04% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.86% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.33% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.47% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.16% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.14% 97.64%
CHEMBL3837 P07711 Cathepsin L 96.66% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.64% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 96.54% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 96.43% 90.20%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.23% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 95.89% 95.38%
CHEMBL221 P23219 Cyclooxygenase-1 94.64% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.24% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.12% 92.88%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 93.85% 88.84%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.44% 96.21%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.03% 97.53%
CHEMBL4123 P30989 Neurotensin receptor 1 92.99% 96.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.64% 100.00%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 91.70% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.27% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 90.98% 98.10%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 90.70% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.90% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.80% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 89.73% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 89.05% 99.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 88.81% 94.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.75% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.65% 96.90%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.40% 88.42%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 88.16% 92.38%
CHEMBL2535 P11166 Glucose transporter 88.04% 98.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.91% 93.10%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.53% 99.15%
CHEMBL3729 P22748 Carbonic anhydrase IV 86.05% 99.23%
CHEMBL1075317 P61964 WD repeat-containing protein 5 85.84% 96.33%
CHEMBL261 P00915 Carbonic anhydrase I 85.60% 96.76%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.39% 94.78%
CHEMBL340 P08684 Cytochrome P450 3A4 85.21% 91.19%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 84.71% 98.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.50% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.12% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.03% 93.40%
CHEMBL4208 P20618 Proteasome component C5 83.97% 90.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.47% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.40% 92.98%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.38% 90.24%
CHEMBL5028 O14672 ADAM10 82.06% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.90% 96.38%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.74% 91.81%
CHEMBL5747 Q92793 CREB-binding protein 81.21% 95.12%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.13% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.79% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.72% 95.00%
CHEMBL1628481 P35414 Apelin receptor 80.58% 97.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.22% 97.25%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 80.04% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139585138
LOTUS LTS0043314
wikiData Q77384685