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Fluoroindolocarbazole A

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 2ae30908-f052-4952-9cc1-129af52137b2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-6,20-difluoro-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) COC1C(OC(C(C1O)O)N2C3=C(C=CC(=C3)F)C4=C5C(=C6C7=C(C=C(C=C7)F)NC6=C42)C(=O)NC5=O)CO
SMILES (Isomeric) CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC(=C3)F)C4=C5C(=C6C7=C(C=C(C=C7)F)NC6=C42)C(=O)NC5=O)CO
InChI InChI=1S/C27H21F2N3O7/c1-38-24-15(8-33)39-27(23(35)22(24)34)32-14-7-10(29)3-5-12(14)17-19-18(25(36)31-26(19)37)16-11-4-2-9(28)6-13(11)30-20(16)21(17)32/h2-7,15,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t15-,22-,23-,24-,27-/m1/s1
InChI Key HASPDWQMLDEIPM-HHJYCPGKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H21F2N3O7
Molecular Weight 537.50 g/mol
Exact Mass 537.13475634 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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3-[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-6,20-difluoro-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 A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6745 67.45%
Caco-2 - 0.8289 82.89%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3238 32.38%
OATP2B1 inhibitior - 0.5648 56.48%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9477 94.77%
P-glycoprotein inhibitior + 0.6018 60.18%
P-glycoprotein substrate - 0.5348 53.48%
CYP3A4 substrate + 0.6667 66.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.8126 81.26%
CYP2C9 inhibition - 0.6941 69.41%
CYP2C19 inhibition - 0.7924 79.24%
CYP2D6 inhibition - 0.8684 86.84%
CYP1A2 inhibition - 0.8236 82.36%
CYP2C8 inhibition + 0.5556 55.56%
CYP inhibitory promiscuity - 0.6559 65.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8138 81.38%
Carcinogenicity (trinary) Non-required 0.5059 50.59%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.8092 80.92%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis + 0.6836 68.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4114 41.14%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5535 55.35%
skin sensitisation - 0.8866 88.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8893 88.93%
Acute Oral Toxicity (c) III 0.6537 65.37%
Estrogen receptor binding + 0.7809 78.09%
Androgen receptor binding + 0.7013 70.13%
Thyroid receptor binding - 0.4874 48.74%
Glucocorticoid receptor binding + 0.6448 64.48%
Aromatase binding + 0.5884 58.84%
PPAR gamma + 0.7787 77.87%
Honey bee toxicity - 0.8172 81.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.4002 40.02%

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 99.13% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.56% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.26% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.57% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.40% 89.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.40% 87.16%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.40% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.75% 95.89%
CHEMBL1781 P11387 DNA topoisomerase I 92.44% 97.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.33% 97.28%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 90.73% 93.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.34% 93.99%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.33% 85.49%
CHEMBL255 P29275 Adenosine A2b receptor 88.96% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.54% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.70% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.97% 93.03%
CHEMBL4581 P52732 Kinesin-like protein 1 84.64% 93.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.92% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.51% 94.80%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.28% 80.33%
CHEMBL220 P22303 Acetylcholinesterase 82.75% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.20% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.03% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.71% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.42% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.30% 89.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.77% 89.67%
CHEMBL4208 P20618 Proteasome component C5 80.46% 90.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.08% 89.44%

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 10052915
LOTUS LTS0203814
wikiData Q105025043