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Bromorebeccamycin

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 e1e92ebf-6922-4b9f-99e4-bf1bbc85ab5a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 5,21-dibromo-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H21Br2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)
InChI Key JWQIECPFDJFLLQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H21Br2N3O7
Molecular Weight 659.30 g/mol
Exact Mass 658.97258 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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5,21-dibromo-3-(3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl)-3,13,23-triazahexacyclo(14.7.0.02,10.04,9.011,15.017,22)tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
5,21-dibromo-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
RefChem:917610
137605-02-8
CHEBI:209227

2D Structure

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2D Structure of Bromorebeccamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6216 62.16%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.3321 33.21%
OATP2B1 inhibitior - 0.7098 70.98%
OATP1B1 inhibitior + 0.8747 87.47%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9285 92.85%
P-glycoprotein inhibitior + 0.5856 58.56%
P-glycoprotein substrate - 0.6385 63.85%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.7380 73.80%
CYP2C9 inhibition - 0.6605 66.05%
CYP2C19 inhibition - 0.7809 78.09%
CYP2D6 inhibition - 0.8726 87.26%
CYP1A2 inhibition - 0.7968 79.68%
CYP2C8 inhibition + 0.4535 45.35%
CYP inhibitory promiscuity - 0.5715 57.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8148 81.48%
Carcinogenicity (trinary) Non-required 0.4806 48.06%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9404 94.04%
Skin irritation - 0.8065 80.65%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4869 48.69%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5232 52.32%
skin sensitisation - 0.8843 88.43%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8611 86.11%
Acute Oral Toxicity (c) III 0.6405 64.05%
Estrogen receptor binding + 0.7044 70.44%
Androgen receptor binding + 0.6143 61.43%
Thyroid receptor binding + 0.5363 53.63%
Glucocorticoid receptor binding + 0.6562 65.62%
Aromatase binding + 0.6271 62.71%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.8060 80.60%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.3787 37.87%

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
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.15% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.15% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.75% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.44% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.37% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.55% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.38% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 87.94% 97.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.82% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.10% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.83% 93.03%
CHEMBL220 P22303 Acetylcholinesterase 81.51% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.20% 97.28%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.78% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.48% 92.88%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.39% 88.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.36% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 85052579
LOTUS LTS0091263
wikiData Q77518365