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Bastadin 25

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 6636b12a-5c82-49c4-a87f-880b931ff7f4
Taxonomy Lignans, neolignans and related compounds
IUPAC Name [(12E,25E,28E)-16,21,32,36-tetrabromo-13,20-dihydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaen-4-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H26Br4N4O12S/c35-20-9-16-1-3-25(20)52-27-12-17(2-4-26(27)54-55(49,50)51)6-8-40-34(46)29(42-48)30(43)19-14-22(37)32(23(38)15-19)53-28-13-18(10-21(36)31(28)44)11-24(41-47)33(45)39-7-5-16/h1-5,7,9-10,12-15,30,43-44,47-48H,6,8,11H2,(H,39,45)(H,40,46)(H,49,50,51)/b7-5+,41-24+,42-29+
InChI Key UJTNPKWCLIIJQR-LSUACVJQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26Br4N4O12S
Molecular Weight 1034.30 g/mol
Exact Mass 1033.79604 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.90
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 2

Synonyms

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CHEMBL1163974

2D Structure

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2D Structure of Bastadin 25

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8427 84.27%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3616 36.16%
OATP2B1 inhibitior + 0.8586 85.86%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.7644 76.44%
P-glycoprotein substrate + 0.6515 65.15%
CYP3A4 substrate + 0.7021 70.21%
CYP2C9 substrate - 0.7961 79.61%
CYP2D6 substrate - 0.8357 83.57%
CYP3A4 inhibition - 0.8810 88.10%
CYP2C9 inhibition - 0.6490 64.90%
CYP2C19 inhibition - 0.6022 60.22%
CYP2D6 inhibition - 0.8390 83.90%
CYP1A2 inhibition - 0.6108 61.08%
CYP2C8 inhibition + 0.7617 76.17%
CYP inhibitory promiscuity - 0.6143 61.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5782 57.82%
Carcinogenicity (trinary) Non-required 0.5765 57.65%
Eye corrosion - 0.9741 97.41%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9090 90.90%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5239 52.39%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8247 82.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9012 90.12%
Acute Oral Toxicity (c) III 0.5724 57.24%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.7409 74.09%
Thyroid receptor binding + 0.5748 57.48%
Glucocorticoid receptor binding + 0.6061 60.61%
Aromatase binding + 0.5729 57.29%
PPAR gamma + 0.7121 71.21%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9525 95.25%

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 97.65% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.34% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.23% 83.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 93.23% 88.84%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.69% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.58% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.54% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.77% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.57% 85.31%
CHEMBL255 P29275 Adenosine A2b receptor 90.02% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.91% 95.56%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 89.61% 97.90%
CHEMBL240 Q12809 HERG 89.40% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 88.61% 91.49%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.35% 83.10%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.38% 95.53%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.74% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.49% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.01% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.98% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.90% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.72% 86.33%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.69% 82.50%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 80.60% 95.20%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 80.29% 96.11%

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 46848333
LOTUS LTS0022753
wikiData Q105274198