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Silefrin

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 ec8b7e3f-2771-4455-b5bd-f8c8d14540e3
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H86N12O17/c1-8-26(6)38(60-40(68)28(51)22-61)47(75)58-33(20-25(4)5)45(73)59-35(23-62)46(74)54-29(13-9-11-17-49)41(69)57-34(21-37(65)66)43(71)52-27(7)39(67)53-30(15-16-36(63)64)42(70)56-32(19-24(2)3)44(72)55-31(48(76)77)14-10-12-18-50/h24-35,38,61-62H,8-23,49-51H2,1-7H3,(H,52,71)(H,53,67)(H,54,74)(H,55,72)(H,56,70)(H,57,69)(H,58,75)(H,59,73)(H,60,68)(H,63,64)(H,65,66)(H,76,77)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,38-/m0/s1
InChI Key FITJCDCERXAOAV-VCLJIIMGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H86N12O17
Molecular Weight 1103.30 g/mol
Exact Mass 1102.62338932 g/mol
Topological Polar Surface Area (TPSA) 492.00 Ų
XlogP -9.80
Atomic LogP (AlogP) -4.50
H-Bond Acceptor 17
H-Bond Donor 17
Rotatable Bonds 40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Silefrin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5932 59.32%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4988 49.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8985 89.85%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8792 87.92%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.7520 75.20%
CYP3A4 substrate + 0.6375 63.75%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.8171 81.71%
CYP3A4 inhibition - 0.9106 91.06%
CYP2C9 inhibition - 0.9242 92.42%
CYP2C19 inhibition - 0.8860 88.60%
CYP2D6 inhibition - 0.9196 91.96%
CYP1A2 inhibition - 0.8841 88.41%
CYP2C8 inhibition - 0.6333 63.33%
CYP inhibitory promiscuity - 0.9768 97.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6340 63.40%
Eye corrosion - 0.9725 97.25%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.8586 85.86%
Skin corrosion - 0.9530 95.30%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4030 40.30%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5364 53.64%
skin sensitisation - 0.9104 91.04%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity - 0.6346 63.46%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.5656 56.56%
Acute Oral Toxicity (c) III 0.7014 70.14%
Estrogen receptor binding + 0.7356 73.56%
Androgen receptor binding + 0.6704 67.04%
Thyroid receptor binding + 0.5151 51.51%
Glucocorticoid receptor binding + 0.5781 57.81%
Aromatase binding + 0.6984 69.84%
PPAR gamma + 0.7315 73.15%
Honey bee toxicity - 0.8867 88.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.7226 72.26%

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 99.32% 98.95%
CHEMBL4801 P29466 Caspase-1 99.10% 96.85%
CHEMBL236 P41143 Delta opioid receptor 99.08% 99.35%
CHEMBL4040 P28482 MAP kinase ERK2 99.01% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.82% 93.56%
CHEMBL3776 Q14790 Caspase-8 98.81% 97.06%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 98.10% 98.94%
CHEMBL3837 P07711 Cathepsin L 98.05% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 97.74% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 97.64% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.44% 97.23%
CHEMBL237 P41145 Kappa opioid receptor 97.38% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 97.33% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 97.11% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.54% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 96.36% 90.20%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.90% 98.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.91% 98.05%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 94.73% 99.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.25% 96.00%
CHEMBL2334 P42574 Caspase-3 93.87% 98.25%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 92.89% 92.32%
CHEMBL3468 P55210 Caspase-7 92.79% 95.68%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.03% 96.47%
CHEMBL3308 P55212 Caspase-6 91.66% 97.56%
CHEMBL3176 O43603 Galanin receptor 2 91.43% 98.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.25% 96.67%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.57% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.99% 97.86%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 89.80% 97.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.73% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.57% 97.21%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.98% 93.10%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 88.16% 95.20%
CHEMBL3018 Q9Y5Y6 Matriptase 87.49% 98.33%
CHEMBL2973 O75116 Rho-associated protein kinase 2 87.14% 96.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.09% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 86.14% 92.26%
CHEMBL3629 P68400 Casein kinase II alpha 86.09% 98.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.99% 88.42%
CHEMBL4581 P52732 Kinesin-like protein 1 85.16% 93.18%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.86% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.64% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.42% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.64% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.82% 94.33%
CHEMBL2885 P07451 Carbonic anhydrase III 82.23% 87.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.18% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.54% 95.17%
CHEMBL4822 P56817 Beta-secretase 1 81.09% 97.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.98% 95.56%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.45% 88.10%

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 101191810
LOTUS LTS0099870
wikiData Q104995861