PlantaeDB Logo
Login Sign-up

Tjipanazole 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

Top
Internal ID fbda2877-4032-4f67-af73-5aa19f9387f8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2R,3R,4S,5R)-2-(3,8-dichloro-11H-indolo[2,3-a]carbazol-12-yl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H18Cl2N2O4/c24-10-1-5-16-14(7-10)12-3-4-13-15-8-11(25)2-6-17(15)27(20(13)19(12)26-16)23-22(30)21(29)18(28)9-31-23/h1-8,18,21-23,26,28-30H,9H2/t18-,21+,22-,23-/m1/s1
InChI Key JEOAJYYDZYNEAH-YJSIEXFISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C23H18Cl2N2O4
Molecular Weight 457.30 g/mol
Exact Mass 456.0643624 g/mol
Topological Polar Surface Area (TPSA) 90.60 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

Top
MLS004488963
SMR003287607

2D Structure

Top
2D Structure of Tjipanazole B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8264 82.64%
Caco-2 - 0.8384 83.84%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.3581 35.81%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8518 85.18%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9066 90.66%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior - 0.5664 56.64%
P-glycoprotein substrate - 0.7548 75.48%
CYP3A4 substrate + 0.6212 62.12%
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 + 0.5778 57.78%
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 - 0.9700 97.00%
Skin irritation - 0.7718 77.18%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3707 37.07%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8803 88.03%
Nephrotoxicity - 0.9260 92.60%
Acute Oral Toxicity (c) III 0.5830 58.30%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.6426 64.26%
Thyroid receptor binding + 0.6642 66.42%
Glucocorticoid receptor binding + 0.8055 80.55%
Aromatase binding + 0.7994 79.94%
PPAR gamma + 0.8435 84.35%
Honey bee toxicity - 0.8157 81.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.5202 52.02%

Targets

Top

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 98.45% 93.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.22% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.04% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.43% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.08% 96.09%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 92.56% 95.52%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.45% 97.31%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.56% 89.62%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 90.36% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.15% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.96% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.76% 98.59%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.68% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.65% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.50% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.28% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.65% 97.21%
CHEMBL3384 Q16512 Protein kinase N1 85.34% 80.71%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 85.33% 86.19%
CHEMBL2581 P07339 Cathepsin D 85.05% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.79% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.46% 90.71%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 84.42% 96.10%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.42% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.17% 97.25%
CHEMBL4208 P20618 Proteasome component C5 81.64% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.47% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 81.26% 91.49%
CHEMBL3202 P48147 Prolyl endopeptidase 80.85% 90.65%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.83% 89.44%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.46% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.04% 92.62%

Plants that contains it

Top
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

Top
PubChem 11340058
LOTUS LTS0184514
wikiData Q104203078