PlantaeDB Logo
Login Sign-up

Agardhipeptin 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 c1b1d35c-8ef0-4161-aebd-64bad25b171d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,18S,21S)-9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H51N11O7/c1-24(2)14-32-41(59)52-34(17-27-20-44-23-49-27)40(58)48-22-38(56)51-35(16-26-19-46-31-11-6-4-9-29(26)31)43(61)54-13-7-12-36(54)42(60)53-33(39(57)47-21-37(55)50-32)15-25-18-45-30-10-5-3-8-28(25)30/h3-6,8-11,18-20,23-24,32-36,45-46H,7,12-17,21-22H2,1-2H3,(H,44,49)(H,47,57)(H,48,58)(H,50,55)(H,51,56)(H,52,59)(H,53,60)/t32-,33-,34-,35-,36-/m0/s1
InChI Key RGZSNQSMWRPTNL-XYPUQJIVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H51N11O7
Molecular Weight 833.90 g/mol
Exact Mass 833.39729301 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 8
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

Top
(3S,9S,12S,18S,21S)-9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
(3S,9S,12S,18S,21S)-9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosane-2,5,8,11,14,17,20-heptone
RefChem:110083
SCHEMBL16431238
CHEBI:202353

2D Structure

Top
2D Structure of Agardhipeptin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9397 93.97%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4846 48.46%
OATP2B1 inhibitior + 0.5561 55.61%
OATP1B1 inhibitior + 0.8721 87.21%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8064 80.64%
BSEP inhibitior + 0.9859 98.59%
P-glycoprotein inhibitior + 0.7806 78.06%
P-glycoprotein substrate + 0.8277 82.77%
CYP3A4 substrate + 0.6931 69.31%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.8358 83.58%
CYP2C9 inhibition + 0.5902 59.02%
CYP2C19 inhibition - 0.5520 55.20%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.8760 87.60%
CYP2C8 inhibition + 0.6294 62.94%
CYP inhibitory promiscuity - 0.5443 54.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6746 67.46%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.7984 79.84%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7391 73.91%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation - 0.9044 90.44%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5701 57.01%
Acute Oral Toxicity (c) III 0.6596 65.96%
Estrogen receptor binding + 0.7734 77.34%
Androgen receptor binding + 0.5930 59.30%
Thyroid receptor binding + 0.6199 61.99%
Glucocorticoid receptor binding + 0.6185 61.85%
Aromatase binding + 0.6047 60.47%
PPAR gamma + 0.7669 76.69%
Honey bee toxicity - 0.7606 76.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8062 80.62%

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 99.21% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 99.13% 92.97%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.96% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.48% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.82% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.43% 88.56%
CHEMBL1951 P21397 Monoamine oxidase A 97.33% 91.49%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.00% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.12% 91.11%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 94.78% 96.39%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 93.17% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 93.08% 94.75%
CHEMBL4040 P28482 MAP kinase ERK2 93.06% 83.82%
CHEMBL255 P29275 Adenosine A2b receptor 92.08% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 91.94% 92.12%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 91.54% 91.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.15% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.40% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.30% 91.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.61% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.78% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.48% 93.03%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.89% 99.09%
CHEMBL2535 P11166 Glucose transporter 86.28% 98.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.22% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.15% 94.45%
CHEMBL228 P31645 Serotonin transporter 86.01% 95.51%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.77% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.71% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.23% 82.38%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.18% 96.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.03% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.49% 96.90%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.42% 91.76%
CHEMBL2443 P49862 Kallikrein 7 84.32% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.71% 93.99%
CHEMBL1902 P62942 FK506-binding protein 1A 83.45% 97.05%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.21% 88.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.68% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.67% 93.40%
CHEMBL217 P14416 Dopamine D2 receptor 82.15% 95.62%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.74% 97.56%

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.
Elsholtzia bodinieri
Ipomoea purpurea

Cross-Links

Top
PubChem 10724186
NPASS NPC217181
LOTUS LTS0205467
wikiData Q77370842