PlantaeDB Logo
Login Sign-up

Dihydroarcyriacyanin 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 5c873027-2a4f-4ea2-8a3f-2920fbfaefa0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (11S,15R)-3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H13N3O2/c24-19-16-11-8-21-13-7-3-5-10(14(11)13)18-15(17(16)20(25)23-19)9-4-1-2-6-12(9)22-18/h1-8,16-17,21-22H,(H,23,24,25)/t16-,17+/m0/s1
InChI Key FEHIKJHVVDDNCJ-DLBZAZTESA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H13N3O2
Molecular Weight 327.30 g/mol
Exact Mass 327.100776666 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

Top
CHEMBL524642

2D Structure

Top
2D Structure of Dihydroarcyriacyanin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 + 0.5980 59.80%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6725 67.25%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.9076 90.76%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8139 81.39%
P-glycoprotein inhibitior - 0.7136 71.36%
P-glycoprotein substrate - 0.7634 76.34%
CYP3A4 substrate + 0.6479 64.79%
CYP2C9 substrate - 0.8117 81.17%
CYP2D6 substrate - 0.8063 80.63%
CYP3A4 inhibition - 0.7837 78.37%
CYP2C9 inhibition - 0.8801 88.01%
CYP2C19 inhibition - 0.9418 94.18%
CYP2D6 inhibition - 0.8129 81.29%
CYP1A2 inhibition + 0.6367 63.67%
CYP2C8 inhibition + 0.6495 64.95%
CYP inhibitory promiscuity - 0.7463 74.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9043 90.43%
Carcinogenicity (trinary) Non-required 0.5741 57.41%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.8655 86.55%
Skin corrosion - 0.9725 97.25%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5445 54.45%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5644 56.44%
skin sensitisation - 0.9485 94.85%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.4698 46.98%
Acute Oral Toxicity (c) III 0.4985 49.85%
Estrogen receptor binding + 0.8052 80.52%
Androgen receptor binding + 0.8023 80.23%
Thyroid receptor binding + 0.6463 64.63%
Glucocorticoid receptor binding + 0.8573 85.73%
Aromatase binding + 0.7023 70.23%
PPAR gamma + 0.8837 88.37%
Honey bee toxicity - 0.7629 76.29%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL2581 P07339 Cathepsin D 95.49% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.25% 91.11%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 94.54% 81.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 93.55% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.70% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.53% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.33% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 90.23% 98.59%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.16% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.75% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.51% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.44% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.35% 82.69%
CHEMBL2535 P11166 Glucose transporter 88.18% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.79% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.28% 94.62%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.88% 80.96%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.72% 83.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.06% 90.08%
CHEMBL1907 P15144 Aminopeptidase N 83.43% 93.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.00% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 82.86% 95.62%
CHEMBL1951 P21397 Monoamine oxidase A 82.86% 91.49%
CHEMBL4302 P08183 P-glycoprotein 1 82.43% 92.98%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.32% 96.67%
CHEMBL3524 P56524 Histone deacetylase 4 81.47% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.26% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.39% 97.25%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.19% 97.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.11% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.07% 94.00%

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 44583864
LOTUS LTS0092237
wikiData Q104993969