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Stictamide C

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 4d873366-eda4-4c9c-abef-932fc1beac34
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name methyl (2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[4-(4-hydroxyphenyl)butanoylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H56N6O8/c1-28(2)22-24-45-42(43)44-23-8-12-34(46-38(52)13-7-11-29-14-18-32(49)19-15-29)40(54)48-35(25-30-9-5-4-6-10-30)37(51)27-39(53)47-36(41(55)56-3)26-31-16-20-33(50)21-17-31/h4-6,9-10,14-22,34-37,49-51H,7-8,11-13,23-27H2,1-3H3,(H,46,52)(H,47,53)(H,48,54)(H3,43,44,45)/t34-,35+,36+,37+/m1/s1
InChI Key LJZRCNQLPJLGAY-HQPLKVBUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H56N6O8
Molecular Weight 772.90 g/mol
Exact Mass 772.41596277 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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methyl (2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[4-(4-hydroxyphenyl)butanoylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
(3S,4S)-3-Hydroxy-4-(((2R)-1-hydroxy-2-((1-hydroxy-4-(4-hydroxyphenyl)butylidene)amino)-5-(n'-(3-methylbut-2-en-1-yl)carbamimidamido)pentylidene)amino)-N-((2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)-5-phenylpentanimidate
(3S,4S)-3-Hydroxy-4-{[(2R)-1-hydroxy-2-{[1-hydroxy-4-(4-hydroxyphenyl)butylidene]amino}-5-[n'-(3-methylbut-2-en-1-yl)carbamimidamido]pentylidene]amino}-N-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-phenylpentanimidate
methyl (2S)-2-(((3S,4S)-3-hydroxy-4-(((2R)-2-(4-(4-hydroxyphenyl)butanoylamino)-5-((N'-(3-methylbut-2-enyl)carbamimidoyl)amino)pentanoyl)amino)-5-phenylpentanoyl)amino)-3-(4-hydroxyphenyl)propanoate
RefChem:185742
CHEBI:208887

2D Structure

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2D Structure of Stictamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7752 77.52%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8322 83.22%
OATP2B1 inhibitior + 0.5652 56.52%
OATP1B1 inhibitior + 0.8609 86.09%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.7254 72.54%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9758 97.58%
P-glycoprotein inhibitior + 0.7713 77.13%
P-glycoprotein substrate + 0.8674 86.74%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.7977 79.77%
CYP3A4 inhibition - 0.7816 78.16%
CYP2C9 inhibition - 0.7751 77.51%
CYP2C19 inhibition - 0.7524 75.24%
CYP2D6 inhibition - 0.8330 83.30%
CYP1A2 inhibition - 0.7974 79.74%
CYP2C8 inhibition + 0.7435 74.35%
CYP inhibitory promiscuity - 0.9010 90.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6140 61.40%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6686 66.86%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6352 63.52%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5712 57.12%
Acute Oral Toxicity (c) III 0.6221 62.21%
Estrogen receptor binding + 0.7986 79.86%
Androgen receptor binding + 0.7880 78.80%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.6108 61.08%
Aromatase binding + 0.5335 53.35%
PPAR gamma + 0.7680 76.80%
Honey bee toxicity - 0.6805 68.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9385 93.85%

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 99.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.87% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 98.45% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL3891 P07384 Calpain 1 94.85% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.66% 95.50%
CHEMBL2535 P11166 Glucose transporter 94.54% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.49% 94.45%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 93.58% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.42% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.85% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.63% 93.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 90.16% 96.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.56% 97.21%
CHEMBL2514 O95665 Neurotensin receptor 2 89.26% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.14% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 88.68% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 88.26% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.12% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.79% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL236 P41143 Delta opioid receptor 86.65% 99.35%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.41% 98.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.90% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.85% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.76% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.48% 85.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.10% 82.69%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.98% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.93% 91.19%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.76% 96.67%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.36% 92.08%
CHEMBL4447 Q9Y337 Kallikrein 5 83.24% 87.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.82% 89.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.65% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.30% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.29% 97.23%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.10% 97.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.81% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.05% 95.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.99% 95.58%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.77% 97.03%
CHEMBL5028 O14672 ADAM10 80.73% 97.50%

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 53306464
LOTUS LTS0197102
wikiData Q105152923