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(12Z,25Z)-16,21,32,36-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 259adc70-4288-4c7c-9e80-78b020146c03
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12Z,25Z)-16,21,32,36-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)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCC(C4=CC(=C(C=C4)OC5=C(C=CC1=C5)O)Br)O)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)NCC(C4=CC(=C(C=C4)OC5=C(C=CC1=C5)O)Br)O)Br)O)Br
InChI InChI=1S/C34H28Br4N4O9/c35-20-14-19-2-4-28(20)50-29-12-16(1-3-26(29)43)5-6-39-33(46)24(41-48)10-17-8-22(37)32(23(38)9-17)51-30-13-18(7-21(36)31(30)45)11-25(42-49)34(47)40-15-27(19)44/h1-4,7-9,12-14,27,43-45,48-49H,5-6,10-11,15H2,(H,39,46)(H,40,47)/b41-24-,42-25-
InChI Key RDEGHEXBRHGHPQ-NRTMQYHASA-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 (12Z,25Z)-16,21,32,36-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 - 0.8871 88.71%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.5423 54.23%
OATP2B1 inhibitior + 0.5711 57.11%
OATP1B1 inhibitior + 0.8828 88.28%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9726 97.26%
P-glycoprotein inhibitior + 0.7657 76.57%
P-glycoprotein substrate - 0.5544 55.44%
CYP3A4 substrate + 0.6393 63.93%
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 + 0.5980 59.80%
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 - 0.9148 91.48%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4456 44.56%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8291 82.91%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9062 90.62%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.6961 69.61%
Thyroid receptor binding + 0.5668 56.68%
Glucocorticoid receptor binding + 0.6257 62.57%
Aromatase binding + 0.5827 58.27%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.7325 73.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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 99.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.63% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 96.33% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.29% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.66% 89.00%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 94.56% 96.11%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.05% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.62% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.58% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.49% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.60% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.53% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.96% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.62% 95.89%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 86.34% 95.20%
CHEMBL2535 P11166 Glucose transporter 84.43% 98.75%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.24% 88.84%
CHEMBL4208 P20618 Proteasome component C5 83.75% 90.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.63% 85.30%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.48% 85.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.14% 96.09%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 82.45% 97.90%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.82% 83.57%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.37% 83.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.31% 100.00%

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 101931541
LOTUS LTS0058156
wikiData Q105234169