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Stylopeptide

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 d60475a3-7c85-4528-a9a1-8cae2fb07f02
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC(C)C)C(C)CC)CO)CC4=CC=CC=C4
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@H](C(=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)N1)CC(C)C)[C@@H](C)CC)CO)CC4=CC=CC=C4
InChI InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)42-28(21-26-14-10-9-11-15-26)34(49)43-29(22-48)39(54)46-18-12-17-31(46)37(52)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)35(50)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChI Key JTQGDUZPPCNAOZ-ZSMJZHGMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H61N7O8
Molecular Weight 768.00 g/mol
Exact Mass 767.45816193 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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CHEMBL447582

2D Structure

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2D Structure of Stylopeptide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9373 93.73%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5922 59.22%
OATP2B1 inhibitior + 0.5596 55.96%
OATP1B1 inhibitior + 0.8798 87.98%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8320 83.20%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.7730 77.30%
CYP3A4 substrate + 0.6055 60.55%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.7997 79.97%
CYP3A4 inhibition - 0.9037 90.37%
CYP2C9 inhibition - 0.9257 92.57%
CYP2C19 inhibition - 0.9374 93.74%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.9440 94.40%
CYP2C8 inhibition - 0.7354 73.54%
CYP inhibitory promiscuity - 0.9868 98.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6652 66.52%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.7731 77.31%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3743 37.43%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.8916 89.16%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5900 59.00%
Acute Oral Toxicity (c) III 0.6277 62.77%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.6724 67.24%
Thyroid receptor binding + 0.5268 52.68%
Glucocorticoid receptor binding + 0.5987 59.87%
Aromatase binding + 0.6049 60.49%
PPAR gamma + 0.7587 75.87%
Honey bee toxicity - 0.8976 89.76%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8296 82.96%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.81% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.10% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.80% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 92.72% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.77% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.11% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.72% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.51% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.52% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.08% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.17% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.96% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.94% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.72% 97.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.29% 96.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.17% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.62% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.34% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.22% 90.93%

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.
Gymnocoronis spilanthoides

Cross-Links

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PubChem 10485317
LOTUS LTS0056447
wikiData Q104403725