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(12E,25E)-5,16,21,32,33,36-hexabromo-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 a08f325f-8e23-4b09-82ed-aeb03d0e6a2c
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12E,25E)-5,16,21,32,33,36-hexabromo-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)Br)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)Br)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/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,45-46,49-50H,1-4,11-12H2,(H,41,48)(H,42,47)/b43-25+,44-26+
InChI Key WSOCBHDTRCSWRH-PJUICVFASA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26Br6N4O8
Molecular Weight 1098.00 g/mol
Exact Mass 1097.67894 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 10.20
Atomic LogP (AlogP) 9.03
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,25E)-5,16,21,32,33,36-hexabromo-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 - 0.8826 88.26%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Nucleus 0.5141 51.41%
OATP2B1 inhibitior + 0.5689 56.89%
OATP1B1 inhibitior + 0.8914 89.14%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior + 0.7506 75.06%
P-glycoprotein substrate - 0.8048 80.48%
CYP3A4 substrate - 0.5000 50.00%
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 - 0.7214 72.14%
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 - 0.9048 90.48%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4772 47.72%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8911 89.11%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.6801 68.01%
Thyroid receptor binding + 0.5759 57.59%
Glucocorticoid receptor binding + 0.6015 60.15%
Aromatase binding + 0.6263 62.63%
PPAR gamma + 0.7474 74.74%
Honey bee toxicity - 0.8699 86.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
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 99.45% 91.11%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 96.85% 95.20%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.49% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.67% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.44% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.50% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.59% 93.04%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 87.57% 97.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.66% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.18% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.82% 94.00%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 85.11% 96.11%
CHEMBL4208 P20618 Proteasome component C5 84.88% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.61% 95.56%
CHEMBL2535 P11166 Glucose transporter 84.58% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.47% 92.94%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.06% 83.10%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.72% 88.84%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.24% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 80.12% 94.73%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 80.00% 95.72%

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 9833337
LOTUS LTS0181776
wikiData Q105311992