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5-[2-[3-(3-Amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic 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 ec387a63-4f38-409a-8cc2-c8eb815e744c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC(=C(C=C4)O)S(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC(=C(C=C4)O)S(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O
InChI InChI=1S/C51H82N8O20S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-30-22-34(64)47(72)57-49(74)41-42(67)26(2)24-59(41)51(76)39(33(63)23-36(52)65)55-48(73)40(44(69)43(68)28-18-19-32(62)35(20-28)80(77,78)79)56-46(71)31-21-29(61)25-58(31)50(75)38(27(3)60)54-45(30)70/h18-20,26-27,29-31,33-34,38-44,47,60-64,67-69,72H,4-17,21-25H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)
InChI Key DVDRPESAQKMYJD-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82N8O20S
Molecular Weight 1159.30 g/mol
Exact Mass 1158.53660821 g/mol
Topological Polar Surface Area (TPSA) 474.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -3.56
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[2-[3-(3-Amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6105 61.05%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3082 30.82%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7907 79.07%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate + 0.8750 87.50%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8449 84.49%
CYP3A4 inhibition - 0.7711 77.11%
CYP2C9 inhibition - 0.7823 78.23%
CYP2C19 inhibition - 0.7672 76.72%
CYP2D6 inhibition - 0.8605 86.05%
CYP1A2 inhibition - 0.8140 81.40%
CYP2C8 inhibition + 0.8174 81.74%
CYP inhibitory promiscuity - 0.9621 96.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.9068 90.68%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3861 38.61%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8456 84.56%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8248 82.48%
Acute Oral Toxicity (c) III 0.5663 56.63%
Estrogen receptor binding + 0.7701 77.01%
Androgen receptor binding + 0.7167 71.67%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding + 0.6056 60.56%
Aromatase binding + 0.6396 63.96%
PPAR gamma + 0.7706 77.06%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5965 59.65%
Fish aquatic toxicity + 0.9682 96.82%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.80% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 97.49% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.38% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.14% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.14% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.93% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.77% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.42% 92.08%
CHEMBL204 P00734 Thrombin 91.03% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.35% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.53% 96.61%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.28% 95.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.19% 96.11%
CHEMBL2996 Q05655 Protein kinase C delta 89.12% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.81% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.72% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.88% 97.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.86% 96.90%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.56% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.47% 85.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.10% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.07% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.81% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.89% 98.59%
CHEMBL5255 O00206 Toll-like receptor 4 84.36% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.26% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.57% 89.00%
CHEMBL2535 P11166 Glucose transporter 83.39% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.81% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.32% 90.08%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.24% 89.62%
CHEMBL4581 P52732 Kinesin-like protein 1 81.22% 93.18%
CHEMBL3729 P22748 Carbonic anhydrase IV 80.84% 99.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.53% 80.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.45% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.42% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.29% 94.66%
CHEMBL3384 Q16512 Protein kinase N1 80.14% 80.71%
CHEMBL3401 O75469 Pregnane X receptor 80.07% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.00% 94.33%

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 49766892
LOTUS LTS0239423
wikiData Q104989918