PlantaeDB Logo
Login Sign-up

Leucamide 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 25a297ef-d35d-44fa-85c0-62cbe14dbb7b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (8S,15S,21S,24S)-4,8-dimethyl-15-(2-methylpropyl)-24-propan-2-yl-3,10-dioxa-26-thia-7,14,17,23,28,29,30-heptazapentacyclo[23.2.1.12,5.19,12.017,21]triaconta-1(27),2(30),4,9(29),11,25(28)-hexaene-6,13,16,22-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H37N7O6S/c1-13(2)10-17-29(40)36-9-7-8-20(36)24(38)34-21(14(3)4)28-33-19(12-43-28)27-35-22(16(6)42-27)25(39)30-15(5)26-32-18(11-41-26)23(37)31-17/h11-15,17,20-21H,7-10H2,1-6H3,(H,30,39)(H,31,37)(H,34,38)/t15-,17-,20-,21-/m0/s1
InChI Key LTRLGDUGAPGZOA-OQRYQMPQSA-N
Popularity 6 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H37N7O6S
Molecular Weight 611.70 g/mol
Exact Mass 611.25260310 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
CHEMBL370651

2D Structure

Top
2D Structure of Leucamide A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7969 79.69%
Caco-2 - 0.8244 82.44%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4798 47.98%
OATP2B1 inhibitior - 0.7079 70.79%
OATP1B1 inhibitior + 0.8526 85.26%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7910 79.10%
P-glycoprotein inhibitior + 0.7614 76.14%
P-glycoprotein substrate + 0.7734 77.34%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.5986 59.86%
CYP2C9 inhibition - 0.7224 72.24%
CYP2C19 inhibition - 0.5533 55.33%
CYP2D6 inhibition - 0.8694 86.94%
CYP1A2 inhibition - 0.7219 72.19%
CYP2C8 inhibition + 0.6312 63.12%
CYP inhibitory promiscuity - 0.8065 80.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6237 62.37%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4702 47.02%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6451 64.51%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5527 55.27%
Acute Oral Toxicity (c) III 0.6451 64.51%
Estrogen receptor binding + 0.7141 71.41%
Androgen receptor binding + 0.6857 68.57%
Thyroid receptor binding + 0.5819 58.19%
Glucocorticoid receptor binding + 0.6277 62.77%
Aromatase binding + 0.6689 66.89%
PPAR gamma + 0.6198 61.98%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9097 90.97%

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 98.86% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.87% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.40% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.27% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.23% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.78% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 91.48% 94.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.36% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.51% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.17% 82.38%
CHEMBL3384 Q16512 Protein kinase N1 89.77% 80.71%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 89.59% 86.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.54% 93.03%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.42% 95.34%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.14% 99.18%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.32% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.30% 94.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.59% 93.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.58% 86.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.25% 98.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.62% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.88% 98.33%
CHEMBL3691 Q13822 Autotaxin 84.42% 96.39%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.29% 97.25%
CHEMBL228 P31645 Serotonin transporter 83.34% 95.51%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.26% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.22% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.03% 96.31%
CHEMBL1949 P62937 Cyclophilin A 82.28% 98.57%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.06% 90.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.94% 96.69%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.39% 96.67%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.21% 92.95%

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 10258195
LOTUS LTS0156100
wikiData Q105157126