PlantaeDB Logo
Login Sign-up

Bistratamide 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

Top
Internal ID 655d883f-acf0-483a-911e-a6f9613cdec2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-13,16-19H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t13-,16+,17+,18+,19+/m1/s1
InChI Key USFFWHGVKNECEY-RUZYHRDJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H34N6O4S2
Molecular Weight 546.70 g/mol
Exact Mass 546.20829593 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
CHEBI:65504
(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
CHEMBL523067
DTXSID801098630
501909-60-0
Q27133944
(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

2D Structure

Top
2D Structure of Bistratamide E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8780 87.80%
Caco-2 - 0.7441 74.41%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5973 59.73%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8962 89.62%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5447 54.47%
P-glycoprotein inhibitior + 0.6769 67.69%
P-glycoprotein substrate - 0.6208 62.08%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.5918 59.18%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.9342 93.42%
CYP2C9 inhibition - 0.7762 77.62%
CYP2C19 inhibition - 0.7677 76.77%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.6676 66.76%
CYP2C8 inhibition - 0.7874 78.74%
CYP inhibitory promiscuity - 0.9066 90.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7643 76.43%
Carcinogenicity (trinary) Non-required 0.6114 61.14%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7823 78.23%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8606 86.06%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4657 46.57%
Acute Oral Toxicity (c) III 0.5544 55.44%
Estrogen receptor binding + 0.6881 68.81%
Androgen receptor binding + 0.6166 61.66%
Thyroid receptor binding + 0.5998 59.98%
Glucocorticoid receptor binding + 0.6022 60.22%
Aromatase binding + 0.5214 52.14%
PPAR gamma + 0.5551 55.51%
Honey bee toxicity - 0.8367 83.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.6579 65.79%

Targets

Top

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.09% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.53% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 90.26% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.18% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 90.12% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 88.43% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.64% 93.03%
CHEMBL1949 P62937 Cyclophilin A 87.59% 98.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.77% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.94% 96.09%
CHEMBL4072 P07858 Cathepsin B 84.88% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.43% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.94% 88.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.32% 85.30%
CHEMBL3384 Q16512 Protein kinase N1 82.72% 80.71%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.34% 88.84%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.31% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.02% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.69% 89.34%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.47% 83.10%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.99% 100.00%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 80.80% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.42% 86.33%

Plants that contains it

Top
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

Top
PubChem 637220
LOTUS LTS0174184
wikiData Q27133944