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Bonnevillamide 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 9daba707-b9ca-44b7-973a-3ea103f48535
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,4S,5R)-4-acetyloxy-1-[(2S)-2-[[(2S,3R)-2-[[(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) CC1C(CC(N1C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(=CC2=CC(=C(C(=C2)Cl)OC)Cl)O)C(=O)NC(CC(C)C)C(=O)N(C(C(C)C)C(=O)N3CCCC3C(=O)O)O)OC(=O)C
SMILES (Isomeric) C[C@@H]1[C@H](C[C@H](N1C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)/C(=C/C2=CC(=C(C(=C2)Cl)OC)Cl)/O)C(=O)N[C@@H](CC(C)C)C(=O)N([C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)O)O)OC(=O)C
InChI InChI=1S/C44H64Cl2N6O14/c1-20(2)14-29(48-40(58)35(24(8)53)49-39(57)33(55)18-26-16-27(45)37(65-10)28(46)17-26)41(59)51-23(7)34(66-25(9)54)19-32(51)38(56)47-30(15-21(3)4)42(60)52(64)36(22(5)6)43(61)50-13-11-12-31(50)44(62)63/h16-18,20-24,29-32,34-36,53,55,64H,11-15,19H2,1-10H3,(H,47,56)(H,48,58)(H,49,57)(H,62,63)/b33-18-/t23-,24-,29+,30+,31+,32+,34+,35+,36+/m1/s1
InChI Key REEDMHDJUZZKLO-UJVKKUCKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64Cl2N6O14
Molecular Weight 971.90 g/mol
Exact Mass 970.3857561 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bonnevillamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8257 82.57%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6948 69.48%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8217 82.17%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8888 88.88%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8226 82.26%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8556 85.56%
CYP3A4 inhibition + 0.6089 60.89%
CYP2C9 inhibition - 0.7438 74.38%
CYP2C19 inhibition - 0.6493 64.93%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.7788 77.88%
CYP2C8 inhibition + 0.6560 65.60%
CYP inhibitory promiscuity - 0.8421 84.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5098 50.98%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4602 46.02%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5827 58.27%
skin sensitisation - 0.8373 83.73%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7635 76.35%
Acute Oral Toxicity (c) III 0.6001 60.01%
Estrogen receptor binding + 0.8280 82.80%
Androgen receptor binding + 0.7203 72.03%
Thyroid receptor binding + 0.6094 60.94%
Glucocorticoid receptor binding + 0.6931 69.31%
Aromatase binding + 0.6644 66.44%
PPAR gamma + 0.7866 78.66%
Honey bee toxicity - 0.6902 69.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9767 97.67%

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 99.50% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.44% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.15% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.63% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL4208 P20618 Proteasome component C5 96.76% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.32% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.22% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 94.91% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.69% 97.14%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.43% 90.24%
CHEMBL237 P41145 Kappa opioid receptor 94.34% 98.10%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.50% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.79% 94.45%
CHEMBL5028 O14672 ADAM10 90.61% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.83% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.45% 100.00%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 89.37% 95.71%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 88.85% 92.86%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 88.51% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.33% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.02% 97.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.97% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 86.84% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.26% 95.89%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.78% 97.56%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.76% 97.43%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.42% 99.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.23% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.08% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.01% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.89% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.49% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.25% 99.17%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.53% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.08% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.85% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.85% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.41% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.29% 94.66%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.09% 93.33%

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 139590504
LOTUS LTS0269021
wikiData Q105260051