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(12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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-dodecaene-11,26-dione

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 c8be3617-026d-466c-89f7-ecee58bbe49c
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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-dodecaene-11,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H28Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,46)(H,40,45)/b41-25+,42-26-
InChI Key XNURAFAZUGIXOZ-OOGRQSFXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28Br4N4O8
Molecular Weight 940.20 g/mol
Exact Mass 939.85997 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.51
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (12E,25Z)-5,16,21,32-tetrabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-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-dodecaene-11,26-dione

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 - 0.8848 88.48%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Nucleus 0.5141 51.41%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.9130 91.30%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.7823 78.23%
P-glycoprotein substrate - 0.7665 76.65%
CYP3A4 substrate + 0.5327 53.27%
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 - 0.6481 64.81%
CYP inhibitory promiscuity - 0.7236 72.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5475 54.75%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5158 51.58%
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 - 0.8472 84.72%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.7334 73.34%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.6301 63.01%
Aromatase binding + 0.6072 60.72%
PPAR gamma + 0.7544 75.44%
Honey bee toxicity - 0.8618 86.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
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 99.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.86% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.77% 98.95%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 94.19% 95.20%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 92.28% 96.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.78% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.19% 83.10%
CHEMBL240 Q12809 HERG 87.80% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.70% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.52% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.11% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.90% 95.64%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.36% 93.04%
CHEMBL2535 P11166 Glucose transporter 84.93% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.55% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.53% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 84.11% 94.73%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 83.61% 93.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.05% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.72% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.01% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102213942
LOTUS LTS0240635
wikiData Q105177269