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Bastadin 26

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 c0ada50b-9934-403d-bb3b-90b339bf31e7
Taxonomy Lignans, neolignans and related compounds
IUPAC Name [(12E,25E)-16,21,32,36-tetrabromo-4,13,29-trihydroxy-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),30,33,36-dodecaen-20-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H28Br4N4O13S/c35-19-11-17-2-4-26(19)53-27-9-15(1-3-24(27)43)5-6-39-34(47)29(42-49)30(45)18-12-21(37)31(22(38)13-18)54-28-10-16(7-20(36)32(28)55-56(50,51)52)8-23(41-48)33(46)40-14-25(17)44/h1-4,7,9-13,25,30,43-45,48-49H,5-6,8,14H2,(H,39,47)(H,40,46)(H,50,51,52)/b41-23+,42-29+
InChI Key ULPCUXOFORECAE-ONZSAZKHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28Br4N4O13S
Molecular Weight 1052.30 g/mol
Exact Mass 1051.80661 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 2

Synonyms

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CHEMBL1163147

2D Structure

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2D Structure of Bastadin 26

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7488 74.88%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.3412 34.12%
OATP2B1 inhibitior + 0.5746 57.46%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate + 0.5876 58.76%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 0.7955 79.55%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.8895 88.95%
CYP2C9 inhibition - 0.6672 66.72%
CYP2C19 inhibition - 0.6100 61.00%
CYP2D6 inhibition - 0.8450 84.50%
CYP1A2 inhibition - 0.6527 65.27%
CYP2C8 inhibition + 0.7319 73.19%
CYP inhibitory promiscuity - 0.7509 75.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5787 57.87%
Carcinogenicity (trinary) Non-required 0.5705 57.05%
Eye corrosion - 0.9751 97.51%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7560 75.60%
Skin corrosion - 0.9097 90.97%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5550 55.50%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6072 60.72%
skin sensitisation - 0.8253 82.53%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9019 90.19%
Acute Oral Toxicity (c) III 0.5697 56.97%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding + 0.5741 57.41%
Glucocorticoid receptor binding + 0.6162 61.62%
Aromatase binding + 0.5799 57.99%
PPAR gamma + 0.7274 72.74%
Honey bee toxicity - 0.6555 65.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8988 89.88%

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 99.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.27% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.66% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.19% 92.94%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.67% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.37% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.21% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.31% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 91.31% 83.82%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 90.80% 88.84%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.86% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.35% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.76% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.24% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.09% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 85.50% 94.73%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 85.15% 97.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.88% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.32% 91.38%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.27% 95.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.25% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.19% 85.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.68% 93.04%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 82.60% 96.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.50% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.46% 96.77%
CHEMBL2535 P11166 Glucose transporter 81.91% 98.75%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.29% 82.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.21% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.41% 95.83%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.17% 82.50%

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 46848335
LOTUS LTS0064804
wikiData Q105275255