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5,16,21,32-Tetrabromo-4,20,29-trihydroxy-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 eaee0629-97b3-440a-aa16-a95047288ca7
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 5,16,21,32-tetrabromo-4,20,29-trihydroxy-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)NCC(C4=CC(=C(C=C4)OC5=C(C(=CC1=C5)Br)O)Br)O)Br)O)Br
SMILES (Isomeric) C1CNC(=O)C(=NO)CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCC(C4=CC(=C(C=C4)OC5=C(C(=CC1=C5)Br)O)Br)O)Br)O)Br
InChI InChI=1S/C34H28Br4N4O9/c35-20-7-16-1-3-27(20)50-30-13-18(9-23(38)32(30)45)11-25(42-49)34(47)40-15-26(43)19-2-4-28(21(36)14-19)51-29-12-17(8-22(37)31(29)44)5-6-39-33(46)24(10-16)41-48/h1-4,7-9,12-14,26,43-45,48-49H,5-6,10-11,15H2,(H,39,46)(H,40,47)
InChI Key YBDUMXZBKBTNGS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28Br4N4O9
Molecular Weight 956.20 g/mol
Exact Mass 955.85488 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 7.00
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,16,21,32-Tetrabromo-4,20,29-trihydroxy-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 + 0.7979 79.79%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.5423 54.23%
OATP2B1 inhibitior + 0.5706 57.06%
OATP1B1 inhibitior + 0.8833 88.33%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9727 97.27%
P-glycoprotein inhibitior + 0.7696 76.96%
P-glycoprotein substrate - 0.6189 61.89%
CYP3A4 substrate + 0.6103 61.03%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8273 82.73%
CYP3A4 inhibition - 0.7944 79.44%
CYP2C9 inhibition - 0.6930 69.30%
CYP2C19 inhibition - 0.6108 61.08%
CYP2D6 inhibition - 0.8495 84.95%
CYP1A2 inhibition - 0.5942 59.42%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8088 80.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5426 54.26%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9144 91.44%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4534 45.34%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8291 82.91%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9131 91.31%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding + 0.6903 69.03%
Thyroid receptor binding + 0.5700 57.00%
Glucocorticoid receptor binding + 0.6149 61.49%
Aromatase binding + 0.5828 58.28%
PPAR gamma + 0.7448 74.48%
Honey bee toxicity - 0.7508 75.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.6753 67.53%

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%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.43% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.52% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.46% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.83% 89.00%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 92.55% 96.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.36% 90.71%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 90.05% 95.20%
CHEMBL1951 P21397 Monoamine oxidase A 88.56% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.46% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.72% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.08% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.00% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.97% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.79% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.44% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.37% 85.11%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.16% 88.84%
CHEMBL2535 P11166 Glucose transporter 83.52% 98.75%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.61% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.69% 100.00%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 81.30% 97.90%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.83% 83.10%
CHEMBL3401 O75469 Pregnane X receptor 80.66% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.52% 99.15%
CHEMBL4208 P20618 Proteasome component C5 80.31% 90.00%

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 72982529
LOTUS LTS0029476
wikiData Q105345781