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Psammaplysin 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 71d80e57-264c-4a70-b505-8c73ecb7afa3
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(2-hydroxy-5-oxocyclopenta-1,3-dien-1-yl)methylideneamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H25Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h3-4,9-10,12-13,25,35,37H,2,5-8,11H2,1H3,(H,33,38)/t25-,27-/m0/s1
InChI Key NJGYGBOCBNKMDH-BDYUSTAISA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C27H25Br4N3O8
Molecular Weight 839.10 g/mol
Exact Mass 838.83342 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Psammaplysin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8943 89.43%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4348 43.48%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9477 94.77%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate + 0.8087 80.87%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.6793 67.93%
CYP2C9 inhibition - 0.6387 63.87%
CYP2C19 inhibition - 0.6035 60.35%
CYP2D6 inhibition - 0.8580 85.80%
CYP1A2 inhibition - 0.6718 67.18%
CYP2C8 inhibition + 0.7739 77.39%
CYP inhibitory promiscuity - 0.6539 65.39%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7222 72.22%
Carcinogenicity (trinary) Non-required 0.5125 51.25%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6766 67.66%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8214 82.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8342 83.42%
Acute Oral Toxicity (c) III 0.5809 58.09%
Estrogen receptor binding + 0.7912 79.12%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding + 0.5262 52.62%
Glucocorticoid receptor binding + 0.6583 65.83%
Aromatase binding + 0.7166 71.66%
PPAR gamma + 0.6787 67.87%
Honey bee toxicity - 0.7121 71.21%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.3719 37.19%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.11% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.78% 95.17%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.17% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.92% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.54% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 91.42% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.96% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.61% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.42% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.35% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.98% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.39% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.97% 91.24%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.81% 97.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.97% 92.88%
CHEMBL3891 P07384 Calpain 1 86.12% 93.04%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.72% 89.67%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.69% 87.67%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.65% 95.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.02% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.16% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.90% 96.90%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.89% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.68% 93.00%
CHEMBL4208 P20618 Proteasome component C5 82.44% 90.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.98% 95.71%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.49% 96.25%

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 136237967
LOTUS LTS0261370
wikiData Q105180132