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Bastadin 19

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 e8597b2e-5c46-4676-a6ae-edb99f94dbc5
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12E,25E)-5,16,21,32,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20(36),21,23(35),30,33-dodecaene-11,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25+,43-26+
InChI Key AHBBQQLIUBAPCY-DCRHPOARSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C34H27Br5N4O8
Molecular Weight 1019.10 g/mol
Exact Mass 1017.77048 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 9.50
Atomic LogP (AlogP) 8.27
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

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CHEBI:68321
Bastadin-19
(E,E)-Bastadin 19
(E,E)-Bastadin-19
(12E,25E)-5,16,21,32,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2(20,23).1(3,7).1(14,18)]octatriaconta-1(32),3(38),4,6,14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione
(12E,25E)-5,16,21,32,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20(36),21,23(35),30,33-dodecaene-11,26-dione

2D Structure

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2D Structure of Bastadin 19

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8647 86.47%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.5141 51.41%
OATP2B1 inhibitior + 0.5682 56.82%
OATP1B1 inhibitior + 0.8965 89.65%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9839 98.39%
P-glycoprotein inhibitior + 0.7648 76.48%
P-glycoprotein substrate - 0.7138 71.38%
CYP3A4 substrate + 0.5527 55.27%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition - 0.6977 69.77%
CYP2C9 inhibition - 0.6282 62.82%
CYP2C19 inhibition - 0.5817 58.17%
CYP2D6 inhibition - 0.8431 84.31%
CYP1A2 inhibition - 0.5608 56.08%
CYP2C8 inhibition - 0.5708 57.08%
CYP inhibitory promiscuity - 0.7236 72.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5589 55.89%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8741 87.41%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.7908 79.08%
Androgen receptor binding + 0.7145 71.45%
Thyroid receptor binding + 0.5715 57.15%
Glucocorticoid receptor binding + 0.6202 62.02%
Aromatase binding + 0.6216 62.16%
PPAR gamma + 0.7514 75.14%
Honey bee toxicity - 0.8476 84.76%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7601 76.01%

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 99.48% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.96% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.38% 98.95%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 93.33% 95.20%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 93.13% 96.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.31% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.72% 83.10%
CHEMBL240 Q12809 HERG 87.98% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.57% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.44% 93.04%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.31% 83.57%
CHEMBL2535 P11166 Glucose transporter 85.65% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.36% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.25% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.77% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.73% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.55% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.50% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 82.27% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.39% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.74% 95.89%

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 6413514
LOTUS LTS0051114
wikiData Q27136819