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Stylisin 2

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 a4be33b3-5017-496a-b76e-6b86124a5446
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,9S,12S,18S,21S,27S,30S)-27-benzyl-18-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-1,7,10,16,19,25,28-heptazapentacyclo[28.3.0.03,7.012,16.021,25]tritriacontane-2,8,11,17,20,26,29-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H57N7O8/c1-3-27(2)37-44(59)50-23-9-14-34(50)39(54)46-32(26-29-17-19-30(52)20-18-29)42(57)51-24-10-16-36(51)43(58)49-22-8-13-33(49)38(53)45-31(25-28-11-5-4-6-12-28)41(56)48-21-7-15-35(48)40(55)47-37/h4-6,11-12,17-20,27,31-37,52H,3,7-10,13-16,21-26H2,1-2H3,(H,45,53)(H,46,54)(H,47,55)/t27-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChI Key OKVPFWBESRTMEN-IFUGPJDHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H57N7O8
Molecular Weight 812.00 g/mol
Exact Mass 811.42686180 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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RefChem:186154
917249-87-7
CHEMBL499265
SCHEMBL30825000

2D Structure

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2D Structure of Stylisin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9407 94.07%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7656 76.56%
OATP2B1 inhibitior + 0.5605 56.05%
OATP1B1 inhibitior + 0.8411 84.11%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7814 78.14%
BSEP inhibitior + 0.9319 93.19%
P-glycoprotein inhibitior + 0.7714 77.14%
P-glycoprotein substrate + 0.7551 75.51%
CYP3A4 substrate + 0.5966 59.66%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.6032 60.32%
CYP2C9 inhibition - 0.8304 83.04%
CYP2C19 inhibition - 0.6856 68.56%
CYP2D6 inhibition - 0.8411 84.11%
CYP1A2 inhibition - 0.9724 97.24%
CYP2C8 inhibition + 0.4636 46.36%
CYP inhibitory promiscuity - 0.8270 82.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.7924 79.24%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.6591 65.91%
Human Ether-a-go-go-Related Gene inhibition - 0.3667 36.67%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6392 63.92%
skin sensitisation - 0.9255 92.55%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4903 49.03%
Acute Oral Toxicity (c) III 0.7107 71.07%
Estrogen receptor binding + 0.8104 81.04%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding + 0.5606 56.06%
Glucocorticoid receptor binding + 0.5897 58.97%
Aromatase binding + 0.5795 57.95%
PPAR gamma + 0.7476 74.76%
Honey bee toxicity - 0.8845 88.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9515 95.15%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.21% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.55% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.46% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.37% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.61% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.44% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.36% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.70% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.21% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 87.25% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.31% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 85.16% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.76% 93.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.19% 91.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.88% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.59% 86.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.48% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.97% 93.03%
CHEMBL3202 P48147 Prolyl endopeptidase 81.35% 90.65%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.18% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.94% 91.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.93% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.90% 90.71%
CHEMBL4616 Q92847 Ghrelin receptor 80.22% 92.00%

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 16099461
LOTUS LTS0034230
wikiData Q105193794