PlantaeDB Logo
Login Sign-up

(12E,25E)-5,16,21,32,33-pentabromo-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

Top
Internal ID 1d9c454d-0e9b-4c5b-b876-c52365f462bf
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12E,25E)-5,16,21,32,33-pentabromo-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) C1CNC(=O)C(=NO)CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br
SMILES (Isomeric) C1CNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)C/C(=N\O)/C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br
InChI InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-15-19(11-22(37)30(28)44)13-26(43-49)34(47)40-5-3-17-9-23(38)32(24(39)10-17)51-29-14-18(8-21(36)31(29)45)4-6-41-33(46)25(12-16)42-48/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,47)(H,41,46)/b42-25+,43-26+
InChI Key URDZWFHOCVQJPM-DCRHPOARSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (12E,25E)-5,16,21,32,33-pentabromo-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8647 86.47%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.5141 51.41%
OATP2B1 inhibitior - 0.5731 57.31%
OATP1B1 inhibitior + 0.8946 89.46%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9827 98.27%
P-glycoprotein inhibitior + 0.7706 77.06%
P-glycoprotein substrate - 0.7203 72.03%
CYP3A4 substrate + 0.5555 55.55%
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 - 0.5616 56.16%
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 - 0.9108 91.08%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5530 55.30%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8738 87.38%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.7925 79.25%
Androgen receptor binding + 0.7145 71.45%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.6139 61.39%
Aromatase binding + 0.6235 62.35%
PPAR gamma + 0.7484 74.84%
Honey bee toxicity - 0.8373 83.73%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7601 76.01%

Targets

Top

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 99.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.87% 94.45%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 94.31% 95.20%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 92.51% 96.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.31% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.80% 83.10%
CHEMBL240 Q12809 HERG 87.12% 89.76%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.01% 83.57%
CHEMBL4208 P20618 Proteasome component C5 86.76% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.63% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.57% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.44% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.86% 90.71%
CHEMBL2535 P11166 Glucose transporter 85.78% 98.75%
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 82.89% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.55% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.42% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.75% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.74% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.44% 99.15%

Plants that contains it

Top
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

Top
PubChem 23427523
LOTUS LTS0186425
wikiData Q105277683