PlantaeDB Logo
Login Sign-up

desmethyldestruxin 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 d390e529-aaf3-4473-b633-b4a44fa957a3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,10S,13S,16S,19S)-16-butan-2-yl-10,11-dimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H45N5O7/c1-8-11-20-27(38)33-15-10-12-19(33)25(36)31-23(17(5)9-2)26(37)30-22(16(3)4)28(39)32(7)18(6)24(35)29-14-13-21(34)40-20/h8,16-20,22-23H,1,9-15H2,2-7H3,(H,29,35)(H,30,37)(H,31,36)/t17?,18-,19-,20+,22-,23-/m0/s1
InChI Key BNDTXDIWZPIRNI-VYWCNRFJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H45N5O7
Molecular Weight 563.70 g/mol
Exact Mass 563.33189879 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.50
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of desmethyldestruxin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4673 46.73%
Caco-2 - 0.7970 79.70%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5823 58.23%
OATP2B1 inhibitior - 0.7100 71.00%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7598 75.98%
P-glycoprotein inhibitior + 0.6914 69.14%
P-glycoprotein substrate + 0.7330 73.30%
CYP3A4 substrate + 0.6417 64.17%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.7746 77.46%
CYP2C9 inhibition - 0.8355 83.55%
CYP2C19 inhibition - 0.8425 84.25%
CYP2D6 inhibition - 0.9275 92.75%
CYP1A2 inhibition - 0.8951 89.51%
CYP2C8 inhibition - 0.6860 68.60%
CYP inhibitory promiscuity - 0.9840 98.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5279 52.79%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9315 93.15%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.8720 87.20%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5777 57.77%
Acute Oral Toxicity (c) III 0.6305 63.05%
Estrogen receptor binding + 0.6734 67.34%
Androgen receptor binding + 0.5882 58.82%
Thyroid receptor binding + 0.5551 55.51%
Glucocorticoid receptor binding + 0.6262 62.62%
Aromatase binding + 0.5964 59.64%
PPAR gamma + 0.6823 68.23%
Honey bee toxicity - 0.7773 77.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7679 76.79%

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 98.72% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.30% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.01% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.85% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.74% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 95.31% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 94.36% 97.05%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.18% 92.12%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.77% 94.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 91.60% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.73% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 90.57% 92.97%
CHEMBL228 P31645 Serotonin transporter 90.36% 95.51%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.01% 99.18%
CHEMBL4616 Q92847 Ghrelin receptor 89.41% 92.00%
CHEMBL325 Q13547 Histone deacetylase 1 89.10% 95.92%
CHEMBL255 P29275 Adenosine A2b receptor 88.60% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.37% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 87.49% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.92% 93.40%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 86.89% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.43% 91.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.09% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.86% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.14% 96.47%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.07% 96.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.06% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 84.79% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 84.49% 98.03%
CHEMBL1949 P62937 Cyclophilin A 84.43% 98.57%
CHEMBL3837 P07711 Cathepsin L 84.39% 96.61%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.76% 97.47%
CHEMBL2443 P49862 Kallikrein 7 83.72% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.46% 93.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.14% 99.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.74% 100.00%

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 139587923
LOTUS LTS0224979
wikiData Q104938743