PlantaeDB Logo
Login Sign-up

Cladoniamide D

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 6aaa1dd5-a3a3-4bd0-aca4-084e2300f44a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (12R)-7-chloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-12-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H16ClN3O4/c1-23-20(27)21(28)19(26)15-12-9-10(22)7-8-13(12)24-16(15)17-18(29-2)11-5-3-4-6-14(11)25(17)21/h3-9,24,28H,1-2H3,(H,23,27)/t21-/m1/s1
InChI Key DAWUJAMYFBLITO-OAQYLSRUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H16ClN3O4
Molecular Weight 409.80 g/mol
Exact Mass 409.0829337 g/mol
Topological Polar Surface Area (TPSA) 96.40 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
CHEBI:84369
Q27157714
(12R)-7-chloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-12-carboxamide
(6R)-9-chloro-6-hydroxy-13-methoxy-N-methyl-7-oxo-7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole-6-carboxamide

2D Structure

Top
2D Structure of Cladoniamide D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8636 86.36%
Caco-2 - 0.6075 60.75%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5775 57.75%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8416 84.16%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8307 83.07%
P-glycoprotein inhibitior - 0.5236 52.36%
P-glycoprotein substrate - 0.6569 65.69%
CYP3A4 substrate + 0.7206 72.06%
CYP2C9 substrate - 0.5886 58.86%
CYP2D6 substrate - 0.8712 87.12%
CYP3A4 inhibition - 0.8466 84.66%
CYP2C9 inhibition - 0.8121 81.21%
CYP2C19 inhibition - 0.7864 78.64%
CYP2D6 inhibition - 0.9059 90.59%
CYP1A2 inhibition - 0.6251 62.51%
CYP2C8 inhibition + 0.7471 74.71%
CYP inhibitory promiscuity - 0.6164 61.64%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7557 75.57%
Carcinogenicity (trinary) Non-required 0.4744 47.44%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.8302 83.02%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5542 55.42%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.9177 91.77%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5584 55.84%
Acute Oral Toxicity (c) III 0.6099 60.99%
Estrogen receptor binding + 0.7352 73.52%
Androgen receptor binding + 0.7039 70.39%
Thyroid receptor binding + 0.6603 66.03%
Glucocorticoid receptor binding + 0.7948 79.48%
Aromatase binding + 0.6334 63.34%
PPAR gamma + 0.7870 78.70%
Honey bee toxicity - 0.8564 85.64%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5869 58.69%
Fish aquatic toxicity + 0.7812 78.12%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.62% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.46% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.82% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL2535 P11166 Glucose transporter 93.22% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 92.41% 98.59%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.22% 96.61%
CHEMBL4208 P20618 Proteasome component C5 89.75% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.61% 86.92%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.46% 92.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.56% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.08% 96.00%
CHEMBL2581 P07339 Cathepsin D 85.23% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.67% 89.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.66% 92.29%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.43% 92.62%
CHEMBL5028 O14672 ADAM10 83.16% 97.50%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.90% 85.49%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.56% 91.71%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.02% 89.44%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 81.68% 96.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.20% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.84% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.62% 86.33%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.27% 81.14%

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 25053152
LOTUS LTS0166303
wikiData Q27157714