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[16,21,32,36-Tetrabromo-20-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-tridecaen-4-yl] hydrogen sulfate

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 9d15182d-e0b9-4f63-9c74-37cb6d8a188b
Taxonomy Lignans, neolignans and related compounds
IUPAC Name [16,21,32,36-tetrabromo-20-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-tridecaen-4-yl] hydrogen sulfate
SMILES (Canonical) C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NC=CC4=CC(=C(C=C4)OC5=C(C=CC1=C5)OS(=O)(=O)O)Br)Br)O)Br
SMILES (Isomeric) C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NC=CC4=CC(=C(C=C4)OC5=C(C=CC1=C5)OS(=O)(=O)O)Br)Br)O)Br
InChI InChI=1S/C34H26Br4N4O11S/c35-21-9-17-1-3-27(21)51-29-15-18(2-4-28(29)53-54(48,49)50)6-8-40-33(44)25(41-46)13-19-11-23(37)32(24(38)12-19)52-30-16-20(10-22(36)31(30)43)14-26(42-47)34(45)39-7-5-17/h1-5,7,9-12,15-16,43,46-47H,6,8,13-14H2,(H,39,45)(H,40,44)(H,48,49,50)
InChI Key ZTKIGVVADIRILR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26Br4N4O11S
Molecular Weight 1018.30 g/mol
Exact Mass 1017.80113 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.41
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [16,21,32,36-Tetrabromo-20-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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-tridecaen-4-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8623 86.23%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.3803 38.03%
OATP2B1 inhibitior + 0.5761 57.61%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9743 97.43%
P-glycoprotein inhibitior + 0.7701 77.01%
P-glycoprotein substrate + 0.5552 55.52%
CYP3A4 substrate + 0.6708 67.08%
CYP2C9 substrate - 0.7955 79.55%
CYP2D6 substrate - 0.8409 84.09%
CYP3A4 inhibition - 0.8703 87.03%
CYP2C9 inhibition - 0.6516 65.16%
CYP2C19 inhibition - 0.6025 60.25%
CYP2D6 inhibition - 0.8415 84.15%
CYP1A2 inhibition - 0.6237 62.37%
CYP2C8 inhibition + 0.6965 69.65%
CYP inhibitory promiscuity - 0.6696 66.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5682 56.82%
Carcinogenicity (trinary) Non-required 0.5771 57.71%
Eye corrosion - 0.9742 97.42%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7550 75.50%
Skin corrosion - 0.9088 90.88%
Ames mutagenesis + 0.5222 52.22%
Human Ether-a-go-go-Related Gene inhibition - 0.4403 44.03%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8225 82.25%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8432 84.32%
Acute Oral Toxicity (c) III 0.5700 57.00%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.5696 56.96%
Glucocorticoid receptor binding + 0.6273 62.73%
Aromatase binding + 0.5887 58.87%
PPAR gamma + 0.7128 71.28%
Honey bee toxicity - 0.7229 72.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9689 96.89%

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 97.23% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.35% 83.57%
CHEMBL240 Q12809 HERG 95.02% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.96% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.31% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.79% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 89.34% 88.84%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 88.18% 97.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.46% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.68% 96.77%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.84% 95.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.15% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.97% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.67% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL2535 P11166 Glucose transporter 84.37% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.68% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 83.15% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 81.87% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.92% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.81% 90.71%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 80.80% 96.11%

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.
Agave americana

Cross-Links

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PubChem 75220431
LOTUS LTS0238270
wikiData Q105225714