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(12E,25E,28E)-16,21,32,36-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),28,30,33,36-tridecaene-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 f806cae3-a8ec-4e88-b3fe-79b85364d2eb
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12E,25E,28E)-16,21,32,36-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),28,30,33,36-tridecaene-11,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H26Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-33(45)25(41-47)13-19-11-23(37)32(24(38)12-19)50-30-16-20(10-22(36)31(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45)/b7-5+,41-25+,42-26+
InChI Key RBCRIVNEAVWDIU-HIHPLZGUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26Br4N4O8
Molecular Weight 938.20 g/mol
Exact Mass 937.84432 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.94
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

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CHEMBL2331573

2D Structure

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2D Structure of (12E,25E,28E)-16,21,32,36-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),28,30,33,36-tridecaene-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 + 0.9073 90.73%
Caco-2 - 0.8897 88.97%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4651 46.51%
OATP2B1 inhibitior + 0.7135 71.35%
OATP1B1 inhibitior + 0.8913 89.13%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9846 98.46%
P-glycoprotein inhibitior + 0.7848 78.48%
P-glycoprotein substrate - 0.5447 54.47%
CYP3A4 substrate + 0.6341 63.41%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.6437 64.37%
CYP2C9 inhibition - 0.6392 63.92%
CYP2C19 inhibition - 0.5699 56.99%
CYP2D6 inhibition - 0.8413 84.13%
CYP1A2 inhibition - 0.5317 53.17%
CYP2C8 inhibition + 0.5986 59.86%
CYP inhibitory promiscuity - 0.6421 64.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5445 54.45%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5309 53.09%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8357 83.57%
Acute Oral Toxicity (c) III 0.5887 58.87%
Estrogen receptor binding + 0.7970 79.70%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding + 0.5590 55.90%
Glucocorticoid receptor binding + 0.6269 62.69%
Aromatase binding + 0.5745 57.45%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.7998 79.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8944 89.44%

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 99.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.19% 94.45%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 94.43% 96.11%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 93.81% 95.20%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 92.33% 97.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.29% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 91.96% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.22% 94.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 87.66% 88.84%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.58% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.05% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.66% 99.23%
CHEMBL240 Q12809 HERG 86.25% 89.76%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.60% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.52% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.43% 93.04%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 83.68% 81.14%
CHEMBL4208 P20618 Proteasome component C5 82.59% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.32% 97.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.46% 95.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.89% 96.77%
CHEMBL2535 P11166 Glucose transporter 80.83% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.12% 86.33%

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 9832863
LOTUS LTS0066167
wikiData Q105233048