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Destruxin-A3

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

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Internal ID dab0e842-67cb-4a1b-bcd4-4e04699c1184
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,8S,11S,14S)-8-butan-2-yl-4,5,10,13,14-pentamethyl-11-propan-2-yl-2-prop-2-enyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-3,6,9,12,15,19-hexone
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N(C(C(=O)N1)C)C)CC=C)C)C)C(C)C)C
SMILES (Isomeric) CCC(C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N(C(C(=O)N1)C)C)CC=C)C)C)C(C)C)C
InChI InChI=1S/C28H47N5O7/c1-11-13-20-26(37)31(8)19(7)25(36)30-22(17(5)12-2)27(38)33(10)23(16(3)4)28(39)32(9)18(6)24(35)29-15-14-21(34)40-20/h11,16-20,22-23H,1,12-15H2,2-10H3,(H,29,35)(H,30,36)/t17?,18-,19?,20+,22-,23-/m0/s1
InChI Key GXMZNNUZVSHOOK-RUKNWHFXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H47N5O7
Molecular Weight 565.70 g/mol
Exact Mass 565.34754886 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Destruxin-A3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7143 71.43%
Caco-2 - 0.7761 77.61%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4769 47.69%
OATP2B1 inhibitior - 0.8512 85.12%
OATP1B1 inhibitior + 0.8409 84.09%
OATP1B3 inhibitior + 0.8981 89.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5915 59.15%
P-glycoprotein inhibitior + 0.6787 67.87%
P-glycoprotein substrate + 0.6303 63.03%
CYP3A4 substrate + 0.6005 60.05%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.6084 60.84%
CYP2C9 inhibition - 0.8329 83.29%
CYP2C19 inhibition - 0.7989 79.89%
CYP2D6 inhibition - 0.9248 92.48%
CYP1A2 inhibition - 0.8989 89.89%
CYP2C8 inhibition - 0.7813 78.13%
CYP inhibitory promiscuity - 0.9876 98.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.7822 78.22%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4831 48.31%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6147 61.47%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5650 56.50%
Acute Oral Toxicity (c) III 0.6474 64.74%
Estrogen receptor binding + 0.6787 67.87%
Androgen receptor binding + 0.5785 57.85%
Thyroid receptor binding + 0.5910 59.10%
Glucocorticoid receptor binding + 0.6595 65.95%
Aromatase binding + 0.6305 63.05%
PPAR gamma + 0.6871 68.71%
Honey bee toxicity - 0.7697 76.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.5529 55.29%

Targets

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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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.47% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.67% 98.95%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.23% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.69% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 95.55% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 95.25% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 95.07% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 92.92% 98.59%
CHEMBL1949 P62937 Cyclophilin A 92.28% 98.57%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.32% 96.31%
CHEMBL321 P14780 Matrix metalloproteinase 9 88.58% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.46% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.79% 95.93%
CHEMBL4072 P07858 Cathepsin B 87.45% 93.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.26% 93.40%
CHEMBL4616 Q92847 Ghrelin receptor 85.85% 92.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.77% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.63% 89.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.59% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.50% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.09% 93.00%
CHEMBL228 P31645 Serotonin transporter 84.55% 95.51%
CHEMBL3837 P07711 Cathepsin L 83.47% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.00% 94.45%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 82.66% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.59% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.47% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.65% 86.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.52% 89.67%
CHEMBL4208 P20618 Proteasome component C5 81.10% 90.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.73% 80.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.71% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.03% 95.71%

Plants that contains it

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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

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PubChem 139584663
LOTUS LTS0028598
wikiData Q77373516