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Tjipanazole F1

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 eb842e57-3acd-479b-bb1f-22c812fcc5a2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2R,3R,4S,5R)-2-(3-chloro-11H-indolo[2,3-a]carbazol-12-yl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H19ClN2O4/c24-11-5-8-17-15(9-11)14-7-6-13-12-3-1-2-4-16(12)25-19(13)20(14)26(17)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 OYTSBTTZMCNVKQ-YJSIEXFISA-N
Popularity 2 references 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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DTXSID101047393
139083-24-2

2D Structure

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2D Structure of Tjipanazole F1

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 - 0.8286 82.86%
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 + 0.8460 84.60%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9066 90.66%
BSEP inhibitior + 0.9105 91.05%
P-glycoprotein inhibitior - 0.5484 54.84%
P-glycoprotein substrate - 0.8298 82.98%
CYP3A4 substrate + 0.6658 66.58%
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 + 0.7154 71.54%
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 - 0.9697 96.97%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8803 88.03%
Nephrotoxicity - 0.9311 93.11%
Acute Oral Toxicity (c) III 0.5830 58.30%
Estrogen receptor binding + 0.7534 75.34%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding + 0.6615 66.15%
Glucocorticoid receptor binding + 0.7879 78.79%
Aromatase binding + 0.8076 80.76%
PPAR gamma + 0.8208 82.08%
Honey bee toxicity - 0.7921 79.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 94.52% 93.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.91% 96.09%
CHEMBL240 Q12809 HERG 93.74% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.60% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.05% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.73% 98.95%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 90.18% 95.52%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.98% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.68% 86.92%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.80% 89.44%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.18% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.14% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.95% 91.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.71% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.65% 94.00%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 85.22% 86.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.20% 97.21%
CHEMBL255 P29275 Adenosine A2b receptor 84.90% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.88% 93.99%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.39% 85.94%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.12% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.09% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.24% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.21% 90.71%
CHEMBL3384 Q16512 Protein kinase N1 83.10% 80.71%
CHEMBL1951 P21397 Monoamine oxidase A 82.93% 91.49%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.49% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.85% 95.00%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.60% 81.14%
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 9979670
LOTUS LTS0096075
wikiData Q104203087