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(5S,6S)-7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[(5S)-2-oxo-1,3-oxazolidin-5-yl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

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 7c858235-aa7f-488b-accd-7edbaa7c7229
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (5S,6S)-7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[(5S)-2-oxo-1,3-oxazolidin-5-yl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical) COC1=C(C(C2(CC(=NO2)C(=O)NCC(COC3=C(C=C(C=C3Br)C4CNC(=O)O4)Br)O)C=C1Br)O)Br
SMILES (Isomeric) COC1=C([C@H]([C@]2(CC(=NO2)C(=O)NC[C@@H](COC3=C(C=C(C=C3Br)[C@H]4CNC(=O)O4)Br)O)C=C1Br)O)Br
InChI InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/t10-,15+,19+,22+/m0/s1
InChI Key WZKUTASMIUOUPM-HUOCMSNQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H21Br4N3O8
Molecular Weight 775.00 g/mol
Exact Mass 774.80212 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,6S)-7,9-dibromo-N-[(2S)-3-[2,6-dibromo-4-[(5S)-2-oxo-1,3-oxazolidin-5-yl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9636 96.36%
Caco-2 - 0.8388 83.88%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5313 53.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8144 81.44%
P-glycoprotein inhibitior + 0.6302 63.02%
P-glycoprotein substrate + 0.7180 71.80%
CYP3A4 substrate + 0.6977 69.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7923 79.23%
CYP3A4 inhibition - 0.5497 54.97%
CYP2C9 inhibition - 0.6457 64.57%
CYP2C19 inhibition - 0.5971 59.71%
CYP2D6 inhibition - 0.8343 83.43%
CYP1A2 inhibition - 0.6946 69.46%
CYP2C8 inhibition + 0.5939 59.39%
CYP inhibitory promiscuity - 0.6235 62.35%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7310 73.10%
Carcinogenicity (trinary) Non-required 0.4626 46.26%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9287 92.87%
Skin irritation - 0.7605 76.05%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8116 81.16%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5393 53.93%
skin sensitisation - 0.8181 81.81%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7345 73.45%
Acute Oral Toxicity (c) III 0.5774 57.74%
Estrogen receptor binding + 0.7379 73.79%
Androgen receptor binding + 0.5965 59.65%
Thyroid receptor binding + 0.5641 56.41%
Glucocorticoid receptor binding + 0.6675 66.75%
Aromatase binding + 0.6315 63.15%
PPAR gamma + 0.6785 67.85%
Honey bee toxicity - 0.7750 77.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9543 95.43%

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 99.15% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.61% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.28% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.97% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.59% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.63% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 93.29% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.74% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.08% 91.07%
CHEMBL2581 P07339 Cathepsin D 91.35% 98.95%
CHEMBL240 Q12809 HERG 91.33% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.80% 99.17%
CHEMBL4208 P20618 Proteasome component C5 87.03% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.57% 94.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.27% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.13% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.73% 98.75%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.62% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.28% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.93% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.75% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.55% 91.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.35% 89.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.15% 96.77%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.09% 96.39%
CHEMBL4302 P08183 P-glycoprotein 1 81.09% 92.98%

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 163090008
LOTUS LTS0058443
wikiData Q105323291