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Pseudostellarin E

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 1a202b8c-e926-4463-a87b-aab276adbdda
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,7S,10S,19S,22S,25S,28S)-28-benzyl-25-[(2S)-butan-2-yl]-10-(2-methylpropyl)-22-propan-2-yl-3,9,12,15,21,24,27,30,33-nonazatetracyclo[31.3.0.03,7.015,19]hexatriacontane-2,8,11,14,20,23,26,29,32-nonone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1
InChI Key VDBGJJJPTIZFHD-NRZGWQFVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H67N9O9
Molecular Weight 878.10 g/mol
Exact Mass 877.50617475 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pseudostellarin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9460 94.60%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5062 50.62%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8763 87.63%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9295 92.95%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate + 0.8439 84.39%
CYP3A4 substrate + 0.6499 64.99%
CYP2C9 substrate - 0.6180 61.80%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.9389 93.89%
CYP2C9 inhibition - 0.8489 84.89%
CYP2C19 inhibition - 0.7753 77.53%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.9401 94.01%
CYP2C8 inhibition + 0.4827 48.27%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6757 67.57%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.7912 79.12%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7219 72.19%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5729 57.29%
skin sensitisation - 0.9062 90.62%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7304 73.04%
Acute Oral Toxicity (c) III 0.6537 65.37%
Estrogen receptor binding + 0.8400 84.00%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding + 0.5411 54.11%
Glucocorticoid receptor binding + 0.5853 58.53%
Aromatase binding + 0.6254 62.54%
PPAR gamma + 0.7784 77.84%
Honey bee toxicity - 0.7990 79.90%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7530 75.30%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 95.38% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 95.36% 90.17%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.19% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.71% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.36% 90.08%
CHEMBL228 P31645 Serotonin transporter 92.51% 95.51%
CHEMBL4071 P08311 Cathepsin G 92.25% 94.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.94% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.90% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 91.14% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.68% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.04% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.13% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.65% 92.67%
CHEMBL1978 P11511 Cytochrome P450 19A1 87.47% 91.76%
CHEMBL3202 P48147 Prolyl endopeptidase 86.88% 90.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.83% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.81% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.72% 93.00%
CHEMBL4616 Q92847 Ghrelin receptor 85.89% 92.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.50% 94.45%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 85.37% 99.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.14% 93.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.04% 90.93%
CHEMBL2443 P49862 Kallikrein 7 80.69% 94.00%

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.
Pseudostellaria heterophylla

Cross-Links

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PubChem 10033610
NPASS NPC12708
LOTUS LTS0144177
wikiData Q105284068