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[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate

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 178fdda8-eb50-4e24-ad25-8d51d77ea02c
Taxonomy Organoheterocyclic compounds > Pyrimidodiazepines
IUPAC Name [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate
SMILES (Canonical) CC1(C2=NC3=C(NCC2C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6OC7C(C(C(CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O
SMILES (Isomeric) CC1(C2=NC3=C(NCC2C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6OC7C(C(C(CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O
InChI InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)
InChI Key BQGIDCZWFREXJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34BrN5O15
Molecular Weight 784.50 g/mol
Exact Mass 783.12348 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP -5.60
Atomic LogP (AlogP) -4.60
H-Bond Acceptor 17
H-Bond Donor 12
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8891 88.91%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4691 46.91%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8492 84.92%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6828 68.28%
P-glycoprotein inhibitior + 0.6621 66.21%
P-glycoprotein substrate + 0.7105 71.05%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition - 0.8102 81.02%
CYP2C9 inhibition - 0.7151 71.51%
CYP2C19 inhibition - 0.6982 69.82%
CYP2D6 inhibition - 0.8361 83.61%
CYP1A2 inhibition - 0.6366 63.66%
CYP2C8 inhibition + 0.7177 71.77%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5629 56.29%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.7721 77.21%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4693 46.93%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5936 59.36%
skin sensitisation - 0.8283 82.83%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9102 91.02%
Acute Oral Toxicity (c) III 0.5914 59.14%
Estrogen receptor binding + 0.7799 77.99%
Androgen receptor binding + 0.7310 73.10%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.5785 57.85%
Aromatase binding + 0.6242 62.42%
PPAR gamma + 0.6999 69.99%
Honey bee toxicity - 0.6564 65.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.7035 70.35%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.17% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.19% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.93% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.33% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.69% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.68% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.52% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.15% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.76% 80.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.06% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.82% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.66% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.93% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.92% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.90% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.36% 89.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 80.90% 83.65%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.81% 80.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.73% 85.30%

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 5248475
LOTUS LTS0210819
wikiData Q104944322