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(2R,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(3R)-3-hydroxy-9-methyldecanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

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 c8f35cc6-7b57-40ca-8f3a-45df5309a474
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2R,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(3R)-3-hydroxy-9-methyldecanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H103N15O18/c1-10-34(8)52(63(95)96)77-57(89)41(24-36-29-68-39-21-15-14-20-38(36)39)71-59(91)45(30-79)74-62(94)53(35(9)80)78-54(86)40(22-16-17-23-64)70-55(87)43(27-47(66)83)72-56(88)44(28-48(67)84)73-60(92)50(32(4)5)76-61(93)51(33(6)7)75-58(90)42(26-46(65)82)69-49(85)25-37(81)19-13-11-12-18-31(2)3/h14-15,20-21,29,31-35,37,40-45,50-53,68,79-81H,10-13,16-19,22-28,30,64H2,1-9H3,(H2,65,82)(H2,66,83)(H2,67,84)(H,69,85)(H,70,87)(H,71,91)(H,72,88)(H,73,92)(H,74,94)(H,75,90)(H,76,93)(H,77,89)(H,78,86)(H,95,96)/t34-,35-,37-,40+,41+,42-,43-,44+,45+,50-,51+,52-,53-/m1/s1
InChI Key VUGXUADHROTOSW-CVTCHRNMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H103N15O18
Molecular Weight 1358.60 g/mol
Exact Mass 1357.76055150 g/mol
Topological Polar Surface Area (TPSA) 560.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.51
H-Bond Acceptor 18
H-Bond Donor 19
Rotatable Bonds 46

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(3R)-3-hydroxy-9-methyldecanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9635 96.35%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4701 47.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8647 86.47%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8628 86.28%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8203 82.03%
CYP3A4 substrate + 0.6997 69.97%
CYP2C9 substrate - 0.7931 79.31%
CYP2D6 substrate - 0.7870 78.70%
CYP3A4 inhibition - 0.7875 78.75%
CYP2C9 inhibition - 0.8728 87.28%
CYP2C19 inhibition - 0.8352 83.52%
CYP2D6 inhibition - 0.8851 88.51%
CYP1A2 inhibition - 0.8742 87.42%
CYP2C8 inhibition + 0.6540 65.40%
CYP inhibitory promiscuity - 0.8252 82.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6484 64.84%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7962 79.62%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7119 71.19%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6041 60.41%
skin sensitisation - 0.8829 88.29%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6446 64.46%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.5795 57.95%
Androgen receptor binding + 0.6954 69.54%
Thyroid receptor binding + 0.6687 66.87%
Glucocorticoid receptor binding + 0.7602 76.02%
Aromatase binding + 0.7551 75.51%
PPAR gamma + 0.7561 75.61%
Honey bee toxicity - 0.7883 78.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6069 60.69%
Fish aquatic toxicity + 0.8176 81.76%

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 99.66% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 98.77% 90.20%
CHEMBL3837 P07711 Cathepsin L 98.67% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.36% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.49% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.61% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.91% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.90% 96.00%
CHEMBL2885 P07451 Carbonic anhydrase III 93.04% 87.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.83% 98.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.90% 97.21%
CHEMBL2514 O95665 Neurotensin receptor 2 90.87% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.66% 90.17%
CHEMBL4581 P52732 Kinesin-like protein 1 90.24% 93.18%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.77% 88.42%
CHEMBL3776 Q14790 Caspase-8 89.57% 97.06%
CHEMBL3176 O43603 Galanin receptor 2 89.23% 98.89%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.10% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.89% 95.56%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 87.83% 98.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.80% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.74% 88.56%
CHEMBL2535 P11166 Glucose transporter 87.31% 98.75%
CHEMBL4393 P39900 Matrix metalloproteinase 12 86.89% 92.22%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.66% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.30% 95.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.05% 94.66%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 84.72% 96.28%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.57% 94.80%
CHEMBL5028 O14672 ADAM10 82.91% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.82% 98.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.60% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.30% 96.90%
CHEMBL1781 P11387 DNA topoisomerase I 81.56% 97.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.24% 96.47%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.17% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.55% 97.09%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.53% 82.86%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.04% 95.48%

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 163106365
LOTUS LTS0008797
wikiData Q105297221