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FR220899

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 3073539f-641a-4907-aa5a-fde40f1e5a15
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [4-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H80N8O20S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39(67)52-30-24-36(65)46(70)56-48(72)43-32(61)19-20-57(43)50(74)42(35(64)25-38(51)66)55-47(71)41(34(63)22-28-17-18-37(33(62)21-28)78-79(75,76)77)54-45(69)31-23-29(60)26-58(31)49(73)40(27(2)59)53-44(30)68/h17-18,21,27,29-32,34-36,40-43,46,59-65,70H,3-16,19-20,22-26H2,1-2H3,(H2,51,66)(H,52,67)(H,53,68)(H,54,69)(H,55,71)(H,56,72)(H,75,76,77)
InChI Key CPKSKRPKSGGWCW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80N8O20S
Molecular Weight 1145.30 g/mol
Exact Mass 1144.52095814 g/mol
Topological Polar Surface Area (TPSA) 463.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -3.36
H-Bond Acceptor 19
H-Bond Donor 15
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of FR220899

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6874 68.74%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3978 39.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8890 88.90%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.8684 86.84%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition - 0.9325 93.25%
CYP2C9 inhibition - 0.7968 79.68%
CYP2C19 inhibition - 0.7610 76.10%
CYP2D6 inhibition - 0.8577 85.77%
CYP1A2 inhibition - 0.8020 80.20%
CYP2C8 inhibition + 0.8036 80.36%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6218 62.18%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.5430 54.30%
skin sensitisation - 0.8373 83.73%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6110 61.10%
Acute Oral Toxicity (c) III 0.5805 58.05%
Estrogen receptor binding + 0.7758 77.58%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.5868 58.68%
Aromatase binding + 0.6270 62.70%
PPAR gamma + 0.7599 75.99%
Honey bee toxicity - 0.7127 71.27%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5818 58.18%
Fish aquatic toxicity + 0.9555 95.55%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.84% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.92% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.62% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.83% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.64% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.96% 91.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.18% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.15% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.86% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.75% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.23% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.13% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 91.56% 96.25%
CHEMBL340 P08684 Cytochrome P450 3A4 91.32% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.26% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.89% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.13% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.41% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.35% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.33% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.10% 94.33%
CHEMBL255 P29275 Adenosine A2b receptor 87.49% 98.59%
CHEMBL261 P00915 Carbonic anhydrase I 86.41% 96.76%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.01% 95.00%
CHEMBL205 P00918 Carbonic anhydrase II 85.99% 98.44%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.99% 91.81%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.67% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.33% 97.14%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.99% 80.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.55% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.34% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.96% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.83% 99.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.75% 92.86%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.70% 95.34%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.20% 90.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.17% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.12% 93.56%

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 9941657
LOTUS LTS0100232
wikiData Q104967613