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Daechuine S8-1

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 19e88820-ca6d-4068-832d-cddb70a90005
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-(dimethylamino)-N-[1-[(13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILES (Canonical) CC(C)CC1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C)OC
SMILES (Isomeric) CC(C)CC1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C)OC
InChI InChI=1S/C34H53N5O6/c1-20(2)16-25-31(40)35-14-12-23-19-24(10-11-28(23)44-9)45-29-13-15-39(30(29)33(42)36-25)34(43)26(17-21(3)4)37-32(41)27(38(7)8)18-22(5)6/h10-12,14,19-22,25-27,29-30H,13,15-18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b14-12-
InChI Key JNBWNLPBFQTODE-OWBHPGMISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H53N5O6
Molecular Weight 627.80 g/mol
Exact Mass 627.39958443 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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123089-23-6

2D Structure

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2D Structure of Daechuine S8-1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9596 95.96%
Caco-2 - 0.7909 79.09%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6010 60.10%
OATP2B1 inhibitior + 0.7203 72.03%
OATP1B1 inhibitior + 0.8702 87.02%
OATP1B3 inhibitior + 0.9094 90.94%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9530 95.30%
P-glycoprotein inhibitior + 0.8407 84.07%
P-glycoprotein substrate + 0.8580 85.80%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition - 0.5746 57.46%
CYP2C9 inhibition - 0.8874 88.74%
CYP2C19 inhibition - 0.8320 83.20%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition - 0.8623 86.23%
CYP2C8 inhibition + 0.4723 47.23%
CYP inhibitory promiscuity - 0.9240 92.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6048 60.48%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9396 93.96%
Skin irritation - 0.7825 78.25%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6474 64.74%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6995 69.95%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7770 77.70%
Acute Oral Toxicity (c) III 0.6445 64.45%
Estrogen receptor binding + 0.7644 76.44%
Androgen receptor binding + 0.6436 64.36%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.7545 75.45%
Aromatase binding + 0.6191 61.91%
PPAR gamma + 0.7519 75.19%
Honey bee toxicity - 0.8050 80.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5149 51.49%
Fish aquatic toxicity + 0.8787 87.87%

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
CHEMBL3837 P07711 Cathepsin L 99.80% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.72% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.42% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.32% 99.17%
CHEMBL4208 P20618 Proteasome component C5 91.08% 90.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.82% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.55% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.17% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.85% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.71% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.67% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.60% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.30% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 86.88% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 86.24% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.99% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.98% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.90% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.76% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.43% 94.66%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.07% 100.00%
CHEMBL204 P00734 Thrombin 83.72% 96.01%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.70% 89.50%
CHEMBL5028 O14672 ADAM10 83.56% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.93% 97.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.81% 90.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.52% 92.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.33% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.52% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.47% 96.90%
CHEMBL2535 P11166 Glucose transporter 81.06% 98.75%

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.
Ziziphus jujuba

Cross-Links

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PubChem 102155153
NPASS NPC195537