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C114H180N30O29S

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 0a3fb53a-6f12-4e0a-993f-70fc6dc29ee2
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-5-[(2S,3S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-hydroxyethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-5-hydroxypentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C114H180N30O29S/c1-12-65(7)94(142-88(148)55-119)112(170)124-59-90(150)129-74(38-24-28-45-116)100(158)137-81(51-70-33-19-15-20-34-70)106(164)135-79(49-63(3)4)105(163)138-83(53-72-56-121-62-125-72)107(165)140-85(60-145)110(168)127-67(9)96(154)131-75(39-25-29-46-117)101(159)132-76(40-26-30-47-118)102(160)136-80(50-69-31-17-14-18-32-69)98(156)122-57-89(149)128-73(37-23-27-44-115)99(157)126-68(10)97(155)134-82(52-71-35-21-16-22-36-71)109(167)143-93(64(5)6)111(169)123-58-91(151)130-77(41-42-92(152)153)104(162)144-95(66(8)13-2)113(171)133-78(43-48-174-11)103(161)139-84(54-87(120)147)108(166)141-86(61-146)114(172)173/h14-22,31-36,56,62-68,73-86,93-95,145-146H,12-13,23-30,37-55,57-61,115-119H2,1-11H3,(H2,120,147)(H,121,125)(H,122,156)(H,123,169)(H,124,170)(H,126,157)(H,127,168)(H,128,149)(H,129,150)(H,130,151)(H,131,154)(H,132,159)(H,133,171)(H,134,155)(H,135,164)(H,136,160)(H,137,158)(H,138,163)(H,139,161)(H,140,165)(H,141,166)(H,142,148)(H,143,167)(H,144,162)(H,152,153)(H,172,173)/t65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-/m0/s1
InChI Key MGIUUAHJVPPFEV-ABXDCCGRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C114H180N30O29S
Molecular Weight 2466.90 g/mol
Exact Mass 2466.3286758 g/mol
Topological Polar Surface Area (TPSA) 1060.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 11.65
H-Bond Acceptor 34
H-Bond Donor 34
Rotatable Bonds 86

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of C114H180N30O29S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8672 86.72%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.3942 39.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7985 79.85%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9743 97.43%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8333 83.33%
CYP3A4 substrate + 0.7237 72.37%
CYP2C9 substrate - 0.6056 60.56%
CYP2D6 substrate - 0.8467 84.67%
CYP3A4 inhibition - 0.7920 79.20%
CYP2C9 inhibition - 0.7924 79.24%
CYP2C19 inhibition - 0.8043 80.43%
CYP2D6 inhibition - 0.8682 86.82%
CYP1A2 inhibition - 0.8565 85.65%
CYP2C8 inhibition + 0.8277 82.77%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6249 62.49%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7799 77.99%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7284 72.84%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9117 91.17%
Acute Oral Toxicity (c) III 0.6113 61.13%
Estrogen receptor binding - 0.5990 59.90%
Androgen receptor binding + 0.7775 77.75%
Thyroid receptor binding + 0.8261 82.61%
Glucocorticoid receptor binding + 0.8515 85.15%
Aromatase binding + 0.8069 80.69%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.6786 67.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8264 82.64%

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 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 98.43% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.59% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.58% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.77% 93.56%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 93.70% 93.24%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.09% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.64% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.99% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 89.08% 90.17%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 88.77% 87.16%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.78% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.63% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.51% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.10% 91.38%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 86.80% 95.55%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.38% 92.68%
CHEMBL2535 P11166 Glucose transporter 84.66% 98.75%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 84.36% 88.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.31% 96.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.31% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.22% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.91% 95.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.86% 97.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.72% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.18% 94.62%
CHEMBL1781 P11387 DNA topoisomerase I 83.13% 97.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.07% 95.89%
CHEMBL3776 Q14790 Caspase-8 81.75% 97.06%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.43% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.40% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.20% 93.18%
CHEMBL4040 P28482 MAP kinase ERK2 80.19% 83.82%

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 132472917
LOTUS LTS0080554
wikiData Q83014099