Ralstonin B

Details

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Internal ID 1ed234dd-f10f-4f46-9f0b-e10af727168f
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,3S)-3-amino-N-[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(16S,19R)-16-[(2R)-butan-2-yl]-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-1-oxa-5,8,11,14,17-pentazacyclohenicos-19-yl]amino]-2-oxoethyl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyoctadecanamide
SMILES (Canonical) CCCCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC(C(C1=CC=C(C=C1)O)O)C(=O)NC(CO)C(=O)NC(CCO)C(=O)NCC(=O)NC2CCOC(=O)CCNC(=O)C(NC(=O)CNC(=O)C(=C)NC(=O)C(NC2=O)C(C)CC)C)O)N
SMILES (Isomeric) CCCCCCCCCCCCCCC[C@@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C1=CC=C(C=C1)O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCO)C(=O)NCC(=O)N[C@@H]2CCOC(=O)CCNC(=O)C(NC(=O)CNC(=O)C(=C)NC(=O)[C@@H](NC2=O)[C@H](C)CC)C)O)N
InChI InChI=1S/C61H100N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-41(62)52(82)61(91)72-49(38(6)76)59(89)73-50(51(81)39-22-24-40(77)25-23-39)60(90)70-44(34-75)57(87)69-42(27-30-74)55(85)65-33-46(79)68-43-28-31-92-47(80)26-29-63-53(83)36(4)66-45(78)32-64-54(84)37(5)67-58(88)48(35(3)8-2)71-56(43)86/h22-25,35-36,38,41-44,48-52,74-77,81-82H,5,7-21,26-34,62H2,1-4,6H3,(H,63,83)(H,64,84)(H,65,85)(H,66,78)(H,67,88)(H,68,79)(H,69,87)(H,70,90)(H,71,86)(H,72,91)(H,73,89)/t35-,36?,38-,41+,42+,43-,44+,48+,49+,50+,51+,52+/m1/s1
InChI Key SWIIRJJZYDKLGY-SOMAXPFTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C61H100N12O19
Molecular Weight 1305.50 g/mol
Exact Mass 1304.72276901 g/mol
Topological Polar Surface Area (TPSA) 494.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -2.87
H-Bond Acceptor 20
H-Bond Donor 18
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ralstonin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6025 60.25%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4859 48.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8093 80.93%
OATP1B3 inhibitior + 0.9167 91.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9305 93.05%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8668 86.68%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8000 80.00%
CYP3A4 inhibition + 0.6504 65.04%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.8764 87.64%
CYP2D6 inhibition - 0.8948 89.48%
CYP1A2 inhibition - 0.8667 86.67%
CYP2C8 inhibition + 0.8183 81.83%
CYP inhibitory promiscuity - 0.9568 95.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5789 57.89%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7076 70.76%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5644 56.44%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5745 57.45%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.6400 64.00%
Androgen receptor binding + 0.7376 73.76%
Thyroid receptor binding + 0.6192 61.92%
Glucocorticoid receptor binding + 0.7111 71.11%
Aromatase binding + 0.7173 71.73%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.6894 68.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5112 51.12%
Fish aquatic toxicity + 0.9221 92.21%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.77% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.00% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.77% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 98.38% 98.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.15% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.59% 94.66%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.90% 92.88%
CHEMBL2996 Q05655 Protein kinase C delta 95.66% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 95.37% 95.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.04% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.81% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 93.66% 92.97%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.01% 88.42%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.26% 88.56%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 92.20% 89.33%
CHEMBL236 P41143 Delta opioid receptor 92.02% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.73% 93.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.57% 89.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.51% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 91.01% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.97% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.81% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.58% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 90.33% 96.67%
CHEMBL1937 Q92769 Histone deacetylase 2 89.19% 94.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.17% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.16% 96.47%
CHEMBL255 P29275 Adenosine A2b receptor 88.95% 98.59%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.24% 95.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.46% 97.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.23% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.98% 96.90%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.26% 97.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.06% 96.67%
CHEMBL230 P35354 Cyclooxygenase-2 85.52% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.42% 97.25%
CHEMBL1075317 P61964 WD repeat-containing protein 5 85.19% 96.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.16% 95.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.97% 91.81%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.66% 90.24%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.95% 97.50%
CHEMBL242 Q92731 Estrogen receptor beta 83.88% 98.35%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.74% 91.03%
CHEMBL3384 Q16512 Protein kinase N1 83.56% 80.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.51% 85.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.21% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.79% 95.89%
CHEMBL4072 P07858 Cathepsin B 82.75% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.71% 97.64%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.28% 96.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.20% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.15% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.12% 99.23%
CHEMBL3045 P05771 Protein kinase C beta 82.04% 97.63%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.62% 85.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.29% 95.83%
CHEMBL4581 P52732 Kinesin-like protein 1 80.66% 93.18%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.19% 98.57%

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 139591073
LOTUS LTS0104823
wikiData Q105262693