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Tjipanazole F2

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 0a299a7e-70f2-470d-9ec3-f35c4cb3e21f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2R,3R,4S,5R)-2-(3-chloro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H19ClN2O4/c24-11-5-8-16-15(9-11)13-6-7-14-12-3-1-2-4-17(12)26(20(14)19(13)25-16)23-22(29)21(28)18(27)10-30-23/h1-9,18,21-23,25,27-29H,10H2/t18-,21+,22-,23-/m1/s1
InChI Key SYACLHGRMBPYAS-YJSIEXFISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H19ClN2O4
Molecular Weight 422.90 g/mol
Exact Mass 422.1033348 g/mol
Topological Polar Surface Area (TPSA) 90.60 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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SCHEMBL29539232
CHEBI:212578
DTXSID401046132
139083-23-1
(2R,3R,4S,5R)-2-(3-chloro-12H-indolo[2,3-a]carbazol-11-yl)oxane-3,4,5-triol

2D Structure

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2D Structure of Tjipanazole F2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8264 82.64%
Caco-2 - 0.8121 81.21%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.3581 35.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9066 90.66%
BSEP inhibitior + 0.9376 93.76%
P-glycoprotein inhibitior - 0.5171 51.71%
P-glycoprotein substrate - 0.7443 74.43%
CYP3A4 substrate + 0.6674 66.74%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.7585 75.85%
CYP3A4 inhibition - 0.8936 89.36%
CYP2C9 inhibition - 0.8945 89.45%
CYP2C19 inhibition - 0.8501 85.01%
CYP2D6 inhibition - 0.8810 88.10%
CYP1A2 inhibition - 0.6524 65.24%
CYP2C8 inhibition + 0.6164 61.64%
CYP inhibitory promiscuity - 0.8084 80.84%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7638 76.38%
Carcinogenicity (trinary) Non-required 0.5287 52.87%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9736 97.36%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4503 45.03%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8803 88.03%
Nephrotoxicity - 0.9403 94.03%
Acute Oral Toxicity (c) III 0.5830 58.30%
Estrogen receptor binding + 0.7170 71.70%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding + 0.6439 64.39%
Glucocorticoid receptor binding + 0.7556 75.56%
Aromatase binding + 0.7892 78.92%
PPAR gamma + 0.8108 81.08%
Honey bee toxicity - 0.8155 81.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.5202 52.02%

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
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 98.46% 93.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.88% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.90% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.81% 89.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 92.24% 95.52%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.43% 91.71%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.08% 89.44%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.46% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.41% 93.99%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.74% 85.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.17% 89.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.71% 86.92%
CHEMBL2581 P07339 Cathepsin D 86.47% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.23% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 86.07% 98.59%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.87% 90.71%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.17% 85.49%
CHEMBL3384 Q16512 Protein kinase N1 84.95% 80.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.89% 94.00%
CHEMBL240 Q12809 HERG 84.10% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 83.50% 86.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.69% 96.61%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 82.10% 81.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.06% 95.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.94% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.68% 94.62%
CHEMBL1951 P21397 Monoamine oxidase A 80.30% 91.49%
CHEMBL4208 P20618 Proteasome component C5 80.21% 90.00%

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 10320075
LOTUS LTS0091395
wikiData Q104203089