PlantaeDB Logo
Login Sign-up

Destruxin F

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 56f777ea-692f-40b5-b07e-3d371aebe6a1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (10S,13S,16S,19S)-16-butan-2-yl-3-(2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-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/C29H49N5O8/c1-9-17(4)23-28(40)33(8)24(16(2)3)29(41)32(7)19(6)25(37)30-13-12-22(36)42-21(15-18(5)35)27(39)34-14-10-11-20(34)26(38)31-23/h16-21,23-24,35H,9-15H2,1-8H3,(H,30,37)(H,31,38)/t17?,18?,19-,20-,21?,23-,24-/m0/s1
InChI Key UOFIHDFDXCKQGS-CZYRZQCKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H49N5O8
Molecular Weight 595.70 g/mol
Exact Mass 595.35811354 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Destruxin F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5368 53.68%
Caco-2 - 0.7897 78.97%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.5764 57.64%
OATP2B1 inhibitior - 0.5735 57.35%
OATP1B1 inhibitior + 0.8359 83.59%
OATP1B3 inhibitior + 0.9092 90.92%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5906 59.06%
P-glycoprotein inhibitior + 0.6290 62.90%
P-glycoprotein substrate + 0.7659 76.59%
CYP3A4 substrate + 0.6431 64.31%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8292 82.92%
CYP3A4 inhibition - 0.9169 91.69%
CYP2C9 inhibition - 0.8939 89.39%
CYP2C19 inhibition - 0.9060 90.60%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.9428 94.28%
CYP2C8 inhibition - 0.6453 64.53%
CYP inhibitory promiscuity - 0.9885 98.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5512 55.12%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7629 76.29%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.8975 89.75%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7379 73.79%
Acute Oral Toxicity (c) III 0.6364 63.64%
Estrogen receptor binding + 0.6881 68.81%
Androgen receptor binding + 0.5759 57.59%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.6438 64.38%
Aromatase binding + 0.6222 62.22%
PPAR gamma + 0.5925 59.25%
Honey bee toxicity - 0.8276 82.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.6941 69.41%

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 99.26% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.59% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.36% 85.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.27% 94.66%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.27% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.70% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 92.32% 97.05%
CHEMBL4616 Q92847 Ghrelin receptor 90.31% 92.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.24% 82.38%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.21% 94.50%
CHEMBL255 P29275 Adenosine A2b receptor 89.96% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.77% 90.71%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 88.01% 97.50%
CHEMBL4208 P20618 Proteasome component C5 86.61% 90.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.33% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.03% 89.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.02% 99.18%
CHEMBL228 P31645 Serotonin transporter 85.01% 95.51%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.68% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.60% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 84.57% 95.62%
CHEMBL3837 P07711 Cathepsin L 83.72% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.66% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 82.23% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 81.89% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 81.69% 95.92%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.19% 88.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.85% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.59% 99.23%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.36% 90.24%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.32% 92.12%
CHEMBL1949 P62937 Cyclophilin A 80.31% 98.57%
CHEMBL3691 Q13822 Autotaxin 80.02% 96.39%

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 102145481
LOTUS LTS0272343
wikiData Q77379941