PlantaeDB Logo
Login Sign-up

Chartelline 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

Top
Internal ID c72ba29c-5dc0-4e4c-a978-d37b7cbd19e8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (5Z,13E)-9,19,20,21-tetrabromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one
SMILES (Canonical) CC1(C=CC2=NC3=CC(=C(C(=C3C24CC(=O)N4C=C(C5=C1NC(=N5)Br)Cl)Br)Br)Br)C
SMILES (Isomeric) CC1(/C=C/C2=NC3=CC(=C(C(=C3C24CC(=O)N4/C=C(/C5=C1NC(=N5)Br)\Cl)Br)Br)Br)C
InChI InChI=1S/C20H13Br4ClN4O/c1-19(2)4-3-11-20(13-10(26-11)5-8(21)14(22)15(13)23)6-12(30)29(20)7-9(25)16-17(19)28-18(24)27-16/h3-5,7H,6H2,1-2H3,(H,27,28)/b4-3+,9-7-
InChI Key YINYCEBRSUOYPR-YDCBUUCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H13Br4ClN4O
Molecular Weight 680.40 g/mol
Exact Mass 679.74704 g/mol
Topological Polar Surface Area (TPSA) 61.40 Ų
XlogP 5.60
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
NSC607639
96845-55-5
(S)-Chartelline A
(-)-Chartelline A
NSC 607639
NSC-607639

2D Structure

Top
2D Structure of Chartelline A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.7055 70.55%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5107 51.07%
OATP2B1 inhibitior - 0.7107 71.07%
OATP1B1 inhibitior + 0.8921 89.21%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9448 94.48%
P-glycoprotein inhibitior - 0.5190 51.90%
P-glycoprotein substrate - 0.5790 57.90%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition + 0.6160 61.60%
CYP2C9 inhibition - 0.5741 57.41%
CYP2C19 inhibition + 0.5302 53.02%
CYP2D6 inhibition - 0.8571 85.71%
CYP1A2 inhibition + 0.6020 60.20%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.7037 70.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6622 66.22%
Carcinogenicity (trinary) Non-required 0.5507 55.07%
Eye corrosion - 0.9762 97.62%
Eye irritation - 0.9379 93.79%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5143 51.43%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5877 58.77%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5357 53.57%
Acute Oral Toxicity (c) III 0.4780 47.80%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.7463 74.63%
Glucocorticoid receptor binding + 0.8415 84.15%
Aromatase binding + 0.6997 69.97%
PPAR gamma + 0.7860 78.60%
Honey bee toxicity - 0.8656 86.56%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9547 95.47%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.27% 93.40%
CHEMBL221 P23219 Cyclooxygenase-1 97.86% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 97.45% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 97.43% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.43% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.62% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.70% 94.00%
CHEMBL4072 P07858 Cathepsin B 94.00% 93.67%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.70% 96.09%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.45% 85.49%
CHEMBL4302 P08183 P-glycoprotein 1 89.12% 92.98%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.03% 94.42%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.24% 85.30%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.19% 80.96%
CHEMBL222 P23975 Norepinephrine transporter 86.11% 96.06%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.58% 89.44%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.87% 96.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.78% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.49% 98.00%
CHEMBL1907 P15144 Aminopeptidase N 83.74% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.57% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.56% 97.50%
CHEMBL220 P22303 Acetylcholinesterase 83.54% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.93% 93.10%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.59% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.54% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.99% 90.08%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.90% 96.39%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.84% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.24% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.08% 88.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.67% 85.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.45% 91.11%

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 5386346
LOTUS LTS0218898
wikiData Q104251141