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Hexadellin B

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 c619a9ed-6c2c-4ccc-bad0-30da890b97c3
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (6S)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H23Br4N3O5/c1-31-18-14(24)9-21(19(29)16(18)25)10-15(28-33-21)20(30)27-5-3-11-7-12(22)17(13(23)8-11)32-6-2-4-26/h7-9,19,29H,2-6,10,26H2,1H3,(H,27,30)/t19-,21?/m1/s1
InChI Key YLBPHENGILWCBM-YMBRHYMPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H23Br4N3O5
Molecular Weight 717.00 g/mol
Exact Mass 716.83302 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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Hexadellin B
DTXSID70923696
1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, N-(2-(4-(3-aminopropoxy)-3,5-dibromophenyl)ethyl)-7,9-dibromo-10-hydroxy-8-methoxy-, (5R-trans)-
N-{2-[4-(3-Aminopropoxy)-3,5-dibromophenyl]ethyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

2D Structure

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2D Structure of Hexadellin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 - 0.8168 81.68%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5335 53.35%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8983 89.83%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7264 72.64%
P-glycoprotein inhibitior - 0.4668 46.68%
P-glycoprotein substrate + 0.8061 80.61%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.5828 58.28%
CYP2C9 inhibition - 0.6432 64.32%
CYP2C19 inhibition - 0.5669 56.69%
CYP2D6 inhibition - 0.7999 79.99%
CYP1A2 inhibition - 0.6455 64.55%
CYP2C8 inhibition + 0.7481 74.81%
CYP inhibitory promiscuity - 0.5428 54.28%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.7310 73.10%
Carcinogenicity (trinary) Non-required 0.4918 49.18%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9445 94.45%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6473 64.73%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8107 81.07%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8520 85.20%
Acute Oral Toxicity (c) III 0.5896 58.96%
Estrogen receptor binding + 0.6722 67.22%
Androgen receptor binding + 0.6682 66.82%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6042 60.42%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.8601 86.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.4509 45.09%

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 99.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.56% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.01% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 94.09% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.48% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.63% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.83% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.42% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.22% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.12% 96.95%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.63% 90.24%
CHEMBL4208 P20618 Proteasome component C5 85.68% 90.00%
CHEMBL2885 P07451 Carbonic anhydrase III 85.56% 87.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.56% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.79% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.12% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.58% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.22% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.79% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.71% 89.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.22% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 82.08% 93.18%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.96% 94.01%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.63% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.00% 90.24%
CHEMBL3891 P07384 Calpain 1 80.90% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.89% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.37% 90.71%

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 180015
LOTUS LTS0196017
wikiData Q82897732