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4,16,21,31,36-Pentabromo-20,32-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 f0baef2c-e754-453c-8335-7037bec481eb
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 4,16,21,31,36-pentabromo-20,32-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/C34H27Br5N4O8/c35-20-3-1-16-5-7-40-33(46)24(42-48)12-17-10-22(37)32(23(38)11-17)51-28-15-18(9-21(36)30(28)44)13-25(43-49)34(47)41-8-6-19-2-4-26(31(45)29(19)39)50-27(20)14-16/h1-4,9-11,14-15,44-45,48-49H,5-8,12-13H2,(H,40,46)(H,41,47)
InChI Key CSKUNLPGOUDJTP-UHFFFAOYSA-N
Popularity 2 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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There are no found synonyms.

2D Structure

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2D Structure of 4,16,21,31,36-Pentabromo-20,32-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 + 0.7794 77.94%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.5216 52.16%
OATP2B1 inhibitior + 0.5686 56.86%
OATP1B1 inhibitior + 0.8766 87.66%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9913 99.13%
P-glycoprotein inhibitior + 0.7681 76.81%
P-glycoprotein substrate - 0.5608 56.08%
CYP3A4 substrate + 0.6121 61.21%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition - 0.6854 68.54%
CYP2C9 inhibition - 0.6450 64.50%
CYP2C19 inhibition - 0.5886 58.86%
CYP2D6 inhibition - 0.8483 84.83%
CYP1A2 inhibition - 0.6097 60.97%
CYP2C8 inhibition + 0.5614 56.14%
CYP inhibitory promiscuity - 0.7352 73.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7553 75.53%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4778 47.78%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5426 54.26%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9015 90.15%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding + 0.8002 80.02%
Androgen receptor binding + 0.7287 72.87%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.6518 65.18%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.7402 74.02%
Honey bee toxicity - 0.7958 79.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7834 78.34%

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 99.62% 91.11%
CHEMBL240 Q12809 HERG 98.94% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.91% 94.45%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 94.14% 95.20%
CHEMBL2581 P07339 Cathepsin D 92.65% 98.95%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 91.71% 96.11%
CHEMBL1951 P21397 Monoamine oxidase A 90.77% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.64% 93.04%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.78% 83.57%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.45% 83.10%
CHEMBL4208 P20618 Proteasome component C5 88.26% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.44% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.39% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.94% 93.99%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.74% 95.64%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 84.67% 95.72%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.57% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.50% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.47% 99.23%
CHEMBL2535 P11166 Glucose transporter 84.47% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.46% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.35% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.28% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 82.31% 94.73%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 81.92% 97.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.54% 99.15%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.51% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.30% 96.77%
CHEMBL4617 P11086 Phenylethanolamine N-methyltransferase 80.18% 81.00%

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 162846858
LOTUS LTS0006283
wikiData Q104969409