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6-[[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-5-hexanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic 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 16adf839-3e53-427a-b5e3-d56584e2d586
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-hexanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CCCCCC(=O)OC1CC2CC(N(C2CC1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N
SMILES (Isomeric) CCCCCC(=O)OC1CC2CC(N(C2CC1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N
InChI InChI=1S/C41H64N6O14/c1-4-5-6-9-31(50)59-29-19-23-18-27(36(54)44-14-7-8-15-45-41(42)43)47(26(23)20-30(29)60-40-34(53)32(51)33(52)35(61-40)39(57)58)38(56)25(16-21(2)3)46-37(55)28(49)17-22-10-12-24(48)13-11-22/h10-13,21,23,25-30,32-35,40,48-49,51-53H,4-9,14-20H2,1-3H3,(H,44,54)(H,46,55)(H,57,58)(H4,42,43,45)
InChI Key GYBRMQYCKSSXID-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H64N6O14
Molecular Weight 865.00 g/mol
Exact Mass 864.44805074 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.85
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-5-hexanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7172 71.72%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.5733 57.33%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8525 85.25%
P-glycoprotein inhibitior + 0.7376 73.76%
P-glycoprotein substrate + 0.8686 86.86%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 0.6111 61.11%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition - 0.6518 65.18%
CYP2C9 inhibition - 0.8311 83.11%
CYP2C19 inhibition - 0.8002 80.02%
CYP2D6 inhibition - 0.8647 86.47%
CYP1A2 inhibition - 0.8835 88.35%
CYP2C8 inhibition + 0.7608 76.08%
CYP inhibitory promiscuity - 0.9551 95.51%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5890 58.90%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3896 38.96%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5169 51.69%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9167 91.67%
Acute Oral Toxicity (c) III 0.5641 56.41%
Estrogen receptor binding + 0.8387 83.87%
Androgen receptor binding + 0.6896 68.96%
Thyroid receptor binding + 0.5566 55.66%
Glucocorticoid receptor binding + 0.6796 67.96%
Aromatase binding + 0.6302 63.02%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.7014 70.14%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5065 50.65%
Fish aquatic toxicity + 0.8813 88.13%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.99% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 97.93% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.79% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.20% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 96.66% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 95.95% 100.00%
CHEMBL3891 P07384 Calpain 1 95.48% 93.04%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.88% 91.81%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.30% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.13% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.61% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.46% 94.45%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 92.39% 97.53%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.32% 85.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.01% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.88% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.86% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.58% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 90.57% 89.63%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.40% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.98% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.24% 92.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.79% 98.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.74% 96.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.64% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.48% 97.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.00% 93.10%
CHEMBL5646 Q6L5J4 FML2_HUMAN 87.11% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.03% 96.37%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.85% 96.47%
CHEMBL3837 P07711 Cathepsin L 86.83% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.70% 97.21%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.79% 95.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.25% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.12% 95.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.78% 93.00%
CHEMBL5028 O14672 ADAM10 84.55% 97.50%
CHEMBL240 Q12809 HERG 83.76% 89.76%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.66% 94.97%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.66% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.31% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.60% 97.64%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.23% 96.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.72% 82.50%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.15% 96.67%

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 73774585
LOTUS LTS0228895
wikiData Q105108174