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Stylisin 1

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 4ec5d3d8-9f79-4627-a243-5367d5bd7d92
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,12S,15S,21S,24S,27S)-21-benzyl-24-[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)N1)CC5=CC=C(C=C5)O)CC(C)C)CC6=CC=CC=C6
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)O)CC(C)C)CC6=CC=CC=C6
InChI InChI=1S/C45H61N7O8/c1-5-28(4)38-42(57)48-34(25-29-12-7-6-8-13-29)45(60)51-22-10-14-35(51)39(54)46-32(24-27(2)3)43(58)50-21-9-15-36(50)40(55)47-33(26-30-17-19-31(53)20-18-30)44(59)52-23-11-16-37(52)41(56)49-38/h6-8,12-13,17-20,27-28,32-38,53H,5,9-11,14-16,21-26H2,1-4H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)/t28-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChI Key AZOCIRVHHHBKAS-KOOVRBLHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H61N7O8
Molecular Weight 828.00 g/mol
Exact Mass 827.45816193 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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(3S,6S,12S,15S,21S,24S,27S)-21-benzyl-24-((2S)-butan-2-yl)-3-((4-hydroxyphenyl)methyl)-12-(2-methylpropyl)-1,4,10,13,19,22,25-heptazatetracyclo(25.3.0.06,10.015,19)triacontane-2,5,11,14,20,23,26-heptone
(3S,6S,12S,15S,21S,24S,27S)-21-benzyl-24-[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
RefChem:186153
917249-86-6
CHEMBL454186

2D Structure

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2D Structure of Stylisin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8922 89.22%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7584 75.84%
OATP2B1 inhibitior + 0.5605 56.05%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8064 80.64%
BSEP inhibitior + 0.9587 95.87%
P-glycoprotein inhibitior + 0.7659 76.59%
P-glycoprotein substrate + 0.8262 82.62%
CYP3A4 substrate + 0.6186 61.86%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.5759 57.59%
CYP2C9 inhibition - 0.8044 80.44%
CYP2C19 inhibition - 0.7498 74.98%
CYP2D6 inhibition - 0.8463 84.63%
CYP1A2 inhibition - 0.9637 96.37%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9073 90.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6513 65.13%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.7944 79.44%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis - 0.6945 69.45%
Human Ether-a-go-go-Related Gene inhibition - 0.3807 38.07%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.9111 91.11%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4665 46.65%
Acute Oral Toxicity (c) III 0.6927 69.27%
Estrogen receptor binding + 0.8104 81.04%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding + 0.5585 55.85%
Glucocorticoid receptor binding + 0.6236 62.36%
Aromatase binding + 0.5965 59.65%
PPAR gamma + 0.7586 75.86%
Honey bee toxicity - 0.8565 85.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9700 97.00%

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 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.39% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 94.98% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.17% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.03% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.88% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.25% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.92% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 90.86% 92.97%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.75% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.67% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.66% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.20% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.70% 92.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.92% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.92% 86.33%
CHEMBL3202 P48147 Prolyl endopeptidase 84.50% 90.65%
CHEMBL1902 P62942 FK506-binding protein 1A 84.37% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.95% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.24% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.77% 90.71%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 82.49% 95.48%
CHEMBL4616 Q92847 Ghrelin receptor 82.09% 92.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.97% 90.17%
CHEMBL206 P03372 Estrogen receptor alpha 80.87% 97.64%

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 16099460
LOTUS LTS0030559
wikiData Q104921821