PlantaeDB Logo
Login Sign-up

Lyngbyaureidamide 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 f67990ff-44a6-41c6-9d5c-9472d773bac6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R)-2-[[(3S,6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-3-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H61N7O9/c1-5-29(2)39-43(58)49-37(26-22-32-19-23-34(54)24-20-32)44(59)53(4)30(3)40(55)48-36(25-21-31-14-8-6-9-15-31)41(56)47-27-13-12-18-35(42(57)52-39)50-46(62)51-38(45(60)61)28-33-16-10-7-11-17-33/h6-11,14-17,19-20,23-24,29-30,35-39,54H,5,12-13,18,21-22,25-28H2,1-4H3,(H,47,56)(H,48,55)(H,49,58)(H,52,57)(H,60,61)(H2,50,51,62)/t29-,30-,35+,36-,37-,38+,39-/m0/s1
InChI Key ZVBYTSYOIZDMNC-DTHOHZKXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H61N7O9
Molecular Weight 856.00 g/mol
Exact Mass 855.45307655 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

Top
DTXSID401334313
1360536-20-4

2D Structure

Top
2D Structure of Lyngbyaureidamide A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5902 59.02%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6587 65.87%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9091 90.91%
P-glycoprotein inhibitior + 0.7614 76.14%
P-glycoprotein substrate + 0.8575 85.75%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.5817 58.17%
CYP2C9 inhibition - 0.6743 67.43%
CYP2C19 inhibition - 0.7511 75.11%
CYP2D6 inhibition - 0.8962 89.62%
CYP1A2 inhibition - 0.9383 93.83%
CYP2C8 inhibition + 0.6484 64.84%
CYP inhibitory promiscuity - 0.8713 87.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6532 65.32%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.7878 78.78%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5981 59.81%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6998 69.98%
Acute Oral Toxicity (c) III 0.6646 66.46%
Estrogen receptor binding + 0.8219 82.19%
Androgen receptor binding + 0.7695 76.95%
Thyroid receptor binding + 0.6020 60.20%
Glucocorticoid receptor binding + 0.6457 64.57%
Aromatase binding + 0.5687 56.87%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.7829 78.29%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9462 94.62%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.86% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.43% 90.08%
CHEMBL268 P43235 Cathepsin K 93.42% 96.85%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.82% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.14% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.13% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.04% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 90.82% 90.17%
CHEMBL4072 P07858 Cathepsin B 89.91% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.39% 93.00%
CHEMBL3837 P07711 Cathepsin L 88.24% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.70% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.38% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.65% 97.14%
CHEMBL236 P41143 Delta opioid receptor 86.47% 99.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.37% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.81% 100.00%
CHEMBL1808 P12821 Angiotensin-converting enzyme 84.43% 93.39%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.75% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.51% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.01% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.68% 95.50%
CHEMBL2535 P11166 Glucose transporter 80.97% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.54% 97.25%

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 56958435
LOTUS LTS0155875
wikiData Q77562800