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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]-2,10-dihydroxy-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 57d80067-38a4-47b8-823a-12cb96b0b467
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]-2,10-dihydroxy-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) C1=C(NC(=C1Br)Br)C(=O)NCC2C(C(C34C2C5(C(N3C(=NC4O)N)N=C(N5)N)O)Cl)CNC(=O)C6=CC(=C(N6)Br)Br
SMILES (Isomeric) C1=C(NC(=C1Br)Br)C(=O)NC[C@H]2[C@@H]([C@H](C34[C@@H]2[C@@]5([C@H](N3C(=N[C@@H]4O)N)N=C(N5)N)O)Cl)CNC(=O)C6=CC(=C(N6)Br)Br
InChI InChI=1S/C22H23Br4ClN10O4/c23-7-1-9(32-13(7)25)15(38)30-3-5-6(4-31-16(39)10-2-8(24)14(26)33-10)12(27)21-11(5)22(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/h1-2,5-6,11-12,17-18,32-33,40-41H,3-4H2,(H2,29,35)(H,30,38)(H,31,39)(H3,28,34,36)/t5-,6-,11+,12+,17-,18+,21?,22-/m0/s1
InChI Key NDKURSLTVHZNHX-OHVSNZRGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H23Br4ClN10O4
Molecular Weight 846.60 g/mol
Exact Mass 845.82848 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 6

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]-2,10-dihydroxy-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 + 0.8144 81.44%
Caco-2 - 0.8378 83.78%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4271 42.71%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9062 90.62%
P-glycoprotein inhibitior + 0.6499 64.99%
P-glycoprotein substrate + 0.7277 72.77%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.9463 94.63%
CYP2C9 inhibition - 0.7638 76.38%
CYP2C19 inhibition - 0.7274 72.74%
CYP2D6 inhibition - 0.8481 84.81%
CYP1A2 inhibition - 0.6869 68.69%
CYP2C8 inhibition + 0.5215 52.15%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6661 66.61%
Carcinogenicity (trinary) Non-required 0.5469 54.69%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9260 92.60%
Skin irritation - 0.7445 74.45%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6455 64.55%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5926 59.26%
skin sensitisation - 0.8123 81.23%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7186 71.86%
Acute Oral Toxicity (c) III 0.5438 54.38%
Estrogen receptor binding + 0.6965 69.65%
Androgen receptor binding + 0.7247 72.47%
Thyroid receptor binding + 0.5775 57.75%
Glucocorticoid receptor binding + 0.5883 58.83%
Aromatase binding + 0.6552 65.52%
PPAR gamma + 0.6838 68.38%
Honey bee toxicity - 0.6611 66.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.6900 69.00%

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 97.52% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.13% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.57% 90.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.49% 81.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.82% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.86% 91.11%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 89.82% 94.01%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.79% 87.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL1952 P04818 Thymidylate synthase 84.00% 93.53%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.49% 96.90%
CHEMBL4208 P20618 Proteasome component C5 81.28% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.17% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.85% 94.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.37% 80.33%

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 100962376
LOTUS LTS0110338
wikiData Q105177598