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4,5-dibromo-N-[[(2R,6S,10S,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-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 eead9869-b7a7-49e6-bd7b-4b2b6116be5f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name 4,5-dibromo-N-[[(2R,6S,10S,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide
SMILES (Canonical) COC1C23C(C(C(C2Cl)CNC(=O)C4=CC(=C(N4)Br)Br)CNC(=O)C5=CC(=C(N5)Br)Br)C6(C(N3C(=N1)N)N=C(N6)N)O
SMILES (Isomeric) CO[C@@H]1C23[C@@H]([C@H]([C@@H]([C@H]2Cl)CNC(=O)C4=CC(=C(N4)Br)Br)CNC(=O)C5=CC(=C(N5)Br)Br)[C@@]6([C@H](N3C(=N1)N)N=C(N6)N)O
InChI InChI=1S/C23H25Br4ClN10O4/c1-42-19-22-12(23(41)18(35-20(29)37-23)38(22)21(30)36-19)6(4-31-16(39)10-2-8(24)14(26)33-10)7(13(22)28)5-32-17(40)11-3-9(25)15(27)34-11/h2-3,6-7,12-13,18-19,33-34,41H,4-5H2,1H3,(H2,30,36)(H,31,39)(H,32,40)(H3,29,35,37)/t6-,7-,12+,13+,18-,19+,22?,23-/m0/s1
InChI Key AQAOHVWNFBHMEO-WTRNIOSNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H25Br4ClN10O4
Molecular Weight 860.60 g/mol
Exact Mass 859.84413 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,5-dibromo-N-[[(2R,6S,10S,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7790 77.90%
Caco-2 - 0.8331 83.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4971 49.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9568 95.68%
P-glycoprotein inhibitior + 0.6818 68.18%
P-glycoprotein substrate + 0.7493 74.93%
CYP3A4 substrate + 0.6671 66.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.9078 90.78%
CYP2C9 inhibition - 0.7003 70.03%
CYP2C19 inhibition - 0.6783 67.83%
CYP2D6 inhibition - 0.8445 84.45%
CYP1A2 inhibition - 0.6686 66.86%
CYP2C8 inhibition + 0.5912 59.12%
CYP inhibitory promiscuity - 0.9074 90.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6661 66.61%
Carcinogenicity (trinary) Non-required 0.5426 54.26%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9309 93.09%
Skin irritation - 0.7579 75.79%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7062 70.62%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.6176 61.76%
skin sensitisation - 0.8214 82.14%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6723 67.23%
Acute Oral Toxicity (c) III 0.5588 55.88%
Estrogen receptor binding + 0.7225 72.25%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding + 0.6392 63.92%
Glucocorticoid receptor binding + 0.6173 61.73%
Aromatase binding + 0.6582 65.82%
PPAR gamma + 0.6912 69.12%
Honey bee toxicity - 0.6659 66.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.3779 37.79%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.54% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.49% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.18% 97.53%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.10% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.20% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.80% 81.11%
CHEMBL221 P23219 Cyclooxygenase-1 87.77% 90.17%
CHEMBL4208 P20618 Proteasome component C5 84.78% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.04% 97.09%
CHEMBL4072 P07858 Cathepsin B 82.64% 93.67%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.28% 94.01%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.18% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.54% 95.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.75% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.71% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.26% 96.90%

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 100962378
LOTUS LTS0161590
wikiData Q104916680