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FR235222

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 21a0b330-cffe-4ae4-97a8-d0e3cb34d3ff
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44N4O6/c1-5-30(4)29(40)32-23(17-21-12-8-6-9-13-21)28(39)34-18-19(2)16-24(34)27(38)31-22(26(37)33-30)14-10-7-11-15-25(36)20(3)35/h6,8-9,12-13,19-20,22-24,35H,5,7,10-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,20+,22-,23-,24+,30+/m0/s1
InChI Key NJEYLEUCEPGDMG-QSCRDCPQSA-N
Popularity 24 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44N4O6
Molecular Weight 556.70 g/mol
Exact Mass 556.32608514 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of FR235222

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8994 89.94%
Caco-2 - 0.8425 84.25%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6024 60.24%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8580 85.80%
P-glycoprotein inhibitior + 0.7604 76.04%
P-glycoprotein substrate + 0.8171 81.71%
CYP3A4 substrate + 0.6719 67.19%
CYP2C9 substrate - 0.5894 58.94%
CYP2D6 substrate - 0.7753 77.53%
CYP3A4 inhibition - 0.5411 54.11%
CYP2C9 inhibition - 0.8720 87.20%
CYP2C19 inhibition - 0.8058 80.58%
CYP2D6 inhibition - 0.8630 86.30%
CYP1A2 inhibition - 0.9531 95.31%
CYP2C8 inhibition + 0.5232 52.32%
CYP inhibitory promiscuity - 0.9255 92.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6570 65.70%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9599 95.99%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7533 75.33%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7479 74.79%
Acute Oral Toxicity (c) III 0.6557 65.57%
Estrogen receptor binding + 0.7356 73.56%
Androgen receptor binding + 0.6943 69.43%
Thyroid receptor binding + 0.5229 52.29%
Glucocorticoid receptor binding + 0.7024 70.24%
Aromatase binding + 0.5864 58.64%
PPAR gamma + 0.6345 63.45%
Honey bee toxicity - 0.8338 83.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8681 86.81%

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 99.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.96% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.62% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 95.96% 92.97%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.69% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.57% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.28% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.55% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.55% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.00% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.63% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.54% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.21% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.76% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.81% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.59% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.17% 94.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.95% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.62% 93.99%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.61% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.22% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.12% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.52% 95.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.19% 88.56%
CHEMBL1902 P62942 FK506-binding protein 1A 80.69% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.52% 89.00%

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 11731378
LOTUS LTS0235292
wikiData Q77369241