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(5S,6R,7S)-7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-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 8d135e7b-c137-4e33-8cba-c70d21573b01
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (5S,6R,7S)-7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H26Br6N4O11/c30-12-1-10(18(41)8-37-27(47)17-6-29(50-39-17)4-15(33)22(43)20(35)25(29)45)2-13(31)23(12)48-9-11(40)7-36-26(46)16-5-28(49-38-16)3-14(32)21(42)19(34)24(28)44/h1-4,11,18-20,24-25,40-41,44-45H,5-9H2,(H,36,46)(H,37,47)/t11-,18+,19-,20-,24+,25+,28-,29-/m1/s1
InChI Key CFXBKEVRDPAWHM-ZBUVAEISSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H26Br6N4O11
Molecular Weight 1086.00 g/mol
Exact Mass 1085.66368 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,6R,7S)-7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-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 + 0.9817 98.17%
Caco-2 - 0.8545 85.45%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5815 58.15%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.9086 90.86%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6598 65.98%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6437 64.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7964 79.64%
CYP3A4 inhibition - 0.5851 58.51%
CYP2C9 inhibition - 0.6826 68.26%
CYP2C19 inhibition - 0.6241 62.41%
CYP2D6 inhibition - 0.8418 84.18%
CYP1A2 inhibition - 0.6082 60.82%
CYP2C8 inhibition - 0.5811 58.11%
CYP inhibitory promiscuity - 0.5882 58.82%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6648 66.48%
Carcinogenicity (trinary) Non-required 0.4947 49.47%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4451 44.51%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5159 51.59%
skin sensitisation - 0.8151 81.51%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5935 59.35%
Acute Oral Toxicity (c) III 0.5908 59.08%
Estrogen receptor binding + 0.7898 78.98%
Androgen receptor binding + 0.7208 72.08%
Thyroid receptor binding + 0.5614 56.14%
Glucocorticoid receptor binding + 0.6132 61.32%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.7050 70.50%
Honey bee toxicity - 0.8039 80.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.8875 88.75%

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 99.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL240 Q12809 HERG 97.20% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.80% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.83% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.53% 85.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.23% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.17% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.07% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 89.67% 90.17%
CHEMBL4208 P20618 Proteasome component C5 89.04% 90.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.77% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.33% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.96% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.53% 91.24%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 85.33% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.05% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.17% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 83.66% 94.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.57% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.48% 92.88%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.84% 80.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.18% 92.62%

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 162999666
LOTUS LTS0002742
wikiData Q104957163