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Fluoroindolocarbazole B

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 52253383-ce43-438f-8444-468e7e92310b
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 6,20-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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/C26H19F2N3O7/c27-8-1-3-10-12(5-8)29-19-15(10)17-18(25(37)30-24(17)36)16-11-4-2-9(28)6-13(11)31(20(16)19)26-23(35)22(34)21(33)14(7-32)38-26/h1-6,14,21-23,26,29,32-35H,7H2,(H,30,36,37)/t14-,21-,22+,23-,26-/m1/s1
InChI Key NKNQTGRKBYNURK-QCUUGYDUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H19F2N3O7
Molecular Weight 523.40 g/mol
Exact Mass 523.11910628 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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SCHEMBL6739046
NKNQTGRKBYNURK-QCUUGYDUSA-N
2,10-Difluoro-12,13-dihydro-12-[beta-D-glucopyranosyl]-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
6,20-Difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

2D Structure

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2D Structure of Fluoroindolocarbazole B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6583 65.83%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Nucleus 0.5315 53.15%
OATP2B1 inhibitior + 0.5786 57.86%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9316 93.16%
BSEP inhibitior + 0.9237 92.37%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6698 66.98%
CYP3A4 substrate + 0.6245 62.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8514 85.14%
CYP3A4 inhibition - 0.9461 94.61%
CYP2C9 inhibition - 0.8911 89.11%
CYP2C19 inhibition - 0.9078 90.78%
CYP2D6 inhibition - 0.8784 87.84%
CYP1A2 inhibition - 0.7424 74.24%
CYP2C8 inhibition + 0.5093 50.93%
CYP inhibitory promiscuity - 0.8132 81.32%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7938 79.38%
Carcinogenicity (trinary) Non-required 0.5418 54.18%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.7872 78.72%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.6236 62.36%
Human Ether-a-go-go-Related Gene inhibition - 0.3624 36.24%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5076 50.76%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8803 88.03%
Nephrotoxicity - 0.8792 87.92%
Acute Oral Toxicity (c) III 0.5543 55.43%
Estrogen receptor binding + 0.7556 75.56%
Androgen receptor binding + 0.6888 68.88%
Thyroid receptor binding - 0.5260 52.60%
Glucocorticoid receptor binding + 0.6067 60.67%
Aromatase binding + 0.6116 61.16%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.8504 85.04%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.3642 36.42%

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 98.83% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.47% 98.95%
CHEMBL1781 P11387 DNA topoisomerase I 95.83% 97.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.32% 86.92%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 95.19% 93.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.96% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 93.85% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.32% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.21% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.62% 94.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 89.89% 87.16%
CHEMBL255 P29275 Adenosine A2b receptor 89.18% 98.59%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.19% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.09% 89.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.85% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.22% 85.94%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.19% 85.49%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.73% 80.33%
CHEMBL3384 Q16512 Protein kinase N1 85.92% 80.71%
CHEMBL4581 P52732 Kinesin-like protein 1 84.13% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.94% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 83.42% 96.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.41% 97.28%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.15% 93.03%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.12% 89.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.70% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.34% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.84% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.63% 93.04%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.28% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.67% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.47% 89.44%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.17% 81.14%

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 9892980
LOTUS LTS0180671
wikiData Q105180670