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FR209602

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 e05a3874-8362-4c72-9ade-db160a6ee140
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-(hydroxymethyl)-26-methyl-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(66)52-30-22-36(64)46(70)56-48(72)42-43(67)27(2)24-58(42)50(74)41(35(63)23-38(51)65)55-47(71)40(34(62)19-28-17-18-33(61)37(20-28)78-79(75,76)77)54-45(69)32-21-29(60)25-57(32)49(73)31(26-59)53-44(30)68/h17-18,20,27,29-32,34-36,40-43,46,59-64,67,70H,3-16,19,21-26H2,1-2H3,(H2,51,65)(H,52,66)(H,53,68)(H,54,69)(H,55,71)(H,56,72)(H,75,76,77)
InChI Key JXFZOXKIGUVSTD-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) -3.50
H-Bond Acceptor 19
H-Bond Donor 15
Rotatable Bonds 24

Synonyms

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RefChem:921840
FR 209602
FR-209602
CHEBI:200062
[5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-26-methyl-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 sulate
[5-[2-[3-(3-Amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-26-methyl-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

2D Structure

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2D Structure of FR209602

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7819 78.19%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3699 36.99%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8320 83.20%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8277 82.77%
P-glycoprotein inhibitior + 0.7405 74.05%
P-glycoprotein substrate + 0.8648 86.48%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8230 82.30%
CYP3A4 inhibition - 0.9314 93.14%
CYP2C9 inhibition - 0.7930 79.30%
CYP2C19 inhibition - 0.7682 76.82%
CYP2D6 inhibition - 0.8550 85.50%
CYP1A2 inhibition - 0.8064 80.64%
CYP2C8 inhibition + 0.8415 84.15%
CYP inhibitory promiscuity - 0.9666 96.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.6169 61.69%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9097 90.97%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3629 36.29%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.5752 57.52%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7001 70.01%
Acute Oral Toxicity (c) III 0.5731 57.31%
Estrogen receptor binding + 0.7672 76.72%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding + 0.5708 57.08%
Glucocorticoid receptor binding + 0.5785 57.85%
Aromatase binding + 0.6256 62.56%
PPAR gamma + 0.7537 75.37%
Honey bee toxicity - 0.7187 71.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6213 62.13%
Fish aquatic toxicity + 0.9261 92.61%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.70% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.80% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.12% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.37% 97.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.17% 92.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.79% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.97% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.89% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.94% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 89.90% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.77% 91.03%
CHEMBL204 P00734 Thrombin 89.23% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.03% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.93% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.56% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.15% 95.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.79% 96.00%
CHEMBL2535 P11166 Glucose transporter 85.14% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.98% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.15% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.11% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.03% 94.33%
CHEMBL4581 P52732 Kinesin-like protein 1 83.95% 93.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.10% 82.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.88% 97.29%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.54% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 82.51% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.20% 89.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.18% 94.01%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.12% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.09% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.70% 95.89%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.54% 96.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.51% 94.66%

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 9855029
LOTUS LTS0005697
wikiData Q75069048