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N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

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 a6921afe-4c1a-4664-8417-11d00fd4ccf8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H80N8O16/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-38(66)53-33-21-31(61)24-52-48(72)42-35(63)18-19-57(42)50(74)40(36(64)23-37(51)65)55-47(71)41(44(68)43(67)29-14-16-30(60)17-15-29)56-46(70)34-22-32(62)25-58(34)49(73)39(28(4)59)54-45(33)69/h14-17,26-28,31-36,39-44,59-64,67-68H,5-13,18-25H2,1-4H3,(H2,51,65)(H,52,72)(H,53,66)(H,54,69)(H,55,71)(H,56,70)
InChI Key PFXIZOCFMFTNRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80N8O16
Molecular Weight 1049.20 g/mol
Exact Mass 1048.56922849 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -2.66
H-Bond Acceptor 16
H-Bond Donor 14
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6807 68.07%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3369 33.69%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8269 82.69%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9169 91.69%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate + 0.8959 89.59%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.7895 78.95%
CYP3A4 inhibition - 0.9139 91.39%
CYP2C9 inhibition - 0.9447 94.47%
CYP2C19 inhibition - 0.9232 92.32%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.9593 95.93%
CYP2C8 inhibition + 0.7997 79.97%
CYP inhibitory promiscuity - 0.9791 97.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6283 62.83%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6639 66.39%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.7477 74.77%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4838 48.38%
Acute Oral Toxicity (c) III 0.6420 64.20%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.7142 71.42%
Thyroid receptor binding + 0.5605 56.05%
Glucocorticoid receptor binding + 0.6056 60.56%
Aromatase binding + 0.5829 58.29%
PPAR gamma + 0.7845 78.45%
Honey bee toxicity - 0.7161 71.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.6771 67.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 97.38% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.03% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.00% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.06% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.00% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.08% 85.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.94% 89.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.52% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.05% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.17% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 89.16% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.48% 95.89%
CHEMBL204 P00734 Thrombin 88.30% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 88.04% 95.93%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.95% 96.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.13% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.02% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.64% 94.75%
CHEMBL2514 O95665 Neurotensin receptor 2 83.70% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.63% 95.56%
CHEMBL268 P43235 Cathepsin K 83.11% 96.85%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.66% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 82.57% 98.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.45% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.29% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.10% 90.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.06% 91.03%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.80% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.66% 85.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.65% 92.94%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.49% 98.05%
CHEMBL340 P08684 Cytochrome P450 3A4 81.17% 91.19%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.80% 96.25%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.75% 97.23%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.37% 87.16%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.11% 97.64%

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 85063240
LOTUS LTS0159632
wikiData Q104194636