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(5S,6R)-7,9-dibromo-N-[5-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]pentyl]-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 3f625b4a-3398-4ed0-ad4e-8023ae49e8f9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (5S,6R)-7,9-dibromo-N-[5-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]pentyl]-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)NCCCCCNC(=O)C3=NOC4(C3)C=C(C(C(C4O)Br)(OC)OC)Br)C=C1Br)O)Br
SMILES (Isomeric) COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(C([C@H]([C@@H]4O)Br)(OC)OC)Br)C=C1Br)O)Br
InChI InChI=1S/C26H32Br4N4O9/c1-39-18-13(27)9-24(20(35)17(18)29)10-14(33-42-24)22(37)31-7-5-4-6-8-32-23(38)15-11-25(43-34-15)12-16(28)26(40-2,41-3)19(30)21(25)36/h9,12,19-21,35-36H,4-8,10-11H2,1-3H3,(H,31,37)(H,32,38)/t19-,20-,21-,24+,25-/m0/s1
InChI Key ZZSHPVPSKNWNJL-UFYKXHCUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H32Br4N4O9
Molecular Weight 864.20 g/mol
Exact Mass 863.88618 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,6R)-7,9-dibromo-N-[5-[[(5S,6R,7S)-7,9-dibromo-6-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]pentyl]-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 + 0.8561 85.61%
Caco-2 - 0.8379 83.79%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5759 57.59%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8991 89.91%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5542 55.42%
P-glycoprotein inhibitior + 0.7245 72.45%
P-glycoprotein substrate + 0.7755 77.55%
CYP3A4 substrate + 0.6926 69.26%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.8375 83.75%
CYP3A4 inhibition - 0.6354 63.54%
CYP2C9 inhibition - 0.7121 71.21%
CYP2C19 inhibition - 0.6595 65.95%
CYP2D6 inhibition - 0.8491 84.91%
CYP1A2 inhibition - 0.7819 78.19%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7584 75.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7810 78.10%
Carcinogenicity (trinary) Danger 0.4223 42.23%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.7484 74.84%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6286 62.86%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8253 82.53%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6661 66.61%
Acute Oral Toxicity (c) III 0.5639 56.39%
Estrogen receptor binding + 0.6749 67.49%
Androgen receptor binding + 0.7123 71.23%
Thyroid receptor binding + 0.5672 56.72%
Glucocorticoid receptor binding + 0.5868 58.68%
Aromatase binding + 0.6791 67.91%
PPAR gamma + 0.6080 60.80%
Honey bee toxicity - 0.8668 86.68%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5624 56.24%
Fish aquatic toxicity + 0.8291 82.91%

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 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.23% 98.95%
CHEMBL240 Q12809 HERG 93.09% 89.76%
CHEMBL3401 O75469 Pregnane X receptor 90.87% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.26% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.02% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.76% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.37% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.36% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.07% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 83.52% 90.17%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.70% 91.07%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.96% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.76% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.18% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.19% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.01% 96.90%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.00% 90.24%

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 44424476
LOTUS LTS0076835
wikiData Q105387018