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FR227673

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 ec1e3e5a-1d74-4853-b4b9-385d68f0a3c0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(12,14-dimethylhexadecanoylamino)-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-hydroxyphenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86N8O21S/c1-6-26(2)19-27(3)15-13-11-9-7-8-10-12-14-16-39(68)55-32-22-36(66)49(74)59-51(76)43-44(69)28(4)24-61(43)53(78)41(35(65)23-38(54)67)57-50(75)42(46(71)45(70)30-17-18-34(64)37(20-30)82-83(79,80)81)58-48(73)33-21-31(63)25-60(33)52(77)40(29(5)62)56-47(32)72/h17-18,20,26-29,31-33,35-36,40-46,49,62-66,69-71,74H,6-16,19,21-25H2,1-5H3,(H2,54,67)(H,55,68)(H,56,72)(H,57,75)(H,58,73)(H,59,76)(H,79,80,81)
InChI Key XEIJPGKRYOZUGB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86N8O21S
Molecular Weight 1203.40 g/mol
Exact Mass 1202.56282296 g/mol
Topological Polar Surface Area (TPSA) 483.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -3.13
H-Bond Acceptor 20
H-Bond Donor 16
Rotatable Bonds 24

Synonyms

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RefChem:921844
FR 227673
FR-227673
CHEBI:206259
[5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(12,14-dimethylhexadecanoylamino)-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-hydroxyphenyl] hydrogen sulate
[5-[2-[3-(3-Amino-1-hydroxy-3-oxopropyl)-18-(12,14-dimethylhexadecanoylamino)-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-hydroxyphenyl] hydrogen sulfate

2D Structure

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2D Structure of FR227673

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6850 68.50%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3923 39.23%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8901 89.01%
P-glycoprotein inhibitior + 0.7408 74.08%
P-glycoprotein substrate + 0.8716 87.16%
CYP3A4 substrate + 0.7361 73.61%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8215 82.15%
CYP3A4 inhibition - 0.8607 86.07%
CYP2C9 inhibition - 0.7895 78.95%
CYP2C19 inhibition - 0.7621 76.21%
CYP2D6 inhibition - 0.8522 85.22%
CYP1A2 inhibition - 0.7983 79.83%
CYP2C8 inhibition + 0.8468 84.68%
CYP inhibitory promiscuity - 0.9576 95.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6174 61.74%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7616 76.16%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6807 68.07%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.7675 76.75%
skin sensitisation - 0.8401 84.01%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7974 79.74%
Acute Oral Toxicity (c) III 0.5811 58.11%
Estrogen receptor binding + 0.7448 74.48%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.6020 60.20%
Glucocorticoid receptor binding + 0.6586 65.86%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.8011 80.11%
Honey bee toxicity - 0.6965 69.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9550 95.50%

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 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 97.33% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.66% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.04% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.99% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 94.03% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.05% 82.69%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.46% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.08% 95.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.76% 89.62%
CHEMBL255 P29275 Adenosine A2b receptor 89.35% 98.59%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.90% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.81% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.42% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.30% 95.89%
CHEMBL204 P00734 Thrombin 85.97% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.85% 85.14%
CHEMBL2535 P11166 Glucose transporter 85.40% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.12% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.82% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.63% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.26% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.95% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.79% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.70% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.12% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.80% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.36% 92.88%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.68% 97.23%
CHEMBL2996 Q05655 Protein kinase C delta 80.68% 97.79%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.18% 96.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11693819
LOTUS LTS0120405
wikiData Q104200893