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Destruxin B2

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 f2232072-514b-48a1-bb9c-68d8ecae410f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,10S,13S,16S,19S)-10,11,14-trimethyl-3-(2-methylpropyl)-13,16-di(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/C29H49N5O7/c1-16(2)15-21-27(38)34-14-10-11-20(34)26(37)31-23(17(3)4)28(39)33(9)24(18(5)6)29(40)32(8)19(7)25(36)30-13-12-22(35)41-21/h16-21,23-24H,10-15H2,1-9H3,(H,30,36)(H,31,37)/t19-,20-,21+,23-,24-/m0/s1
InChI Key BHOYUZRQFBRFCM-FGOAKDMDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H49N5O7
Molecular Weight 579.70 g/mol
Exact Mass 579.36319892 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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cyclo[N-methyl-L-alanyl-beta-alanyl-(2R)-2-hydroxy-4-methylpentanoyl-L-prolyl-L-valyl-N-methyl-L-valyl]

2D Structure

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2D Structure of Destruxin B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5555 55.55%
Caco-2 - 0.7645 76.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6664 66.64%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9219 92.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5830 58.30%
P-glycoprotein inhibitior + 0.6556 65.56%
P-glycoprotein substrate + 0.7671 76.71%
CYP3A4 substrate + 0.6248 62.48%
CYP2C9 substrate + 0.6031 60.31%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.9554 95.54%
CYP2C9 inhibition - 0.8537 85.37%
CYP2C19 inhibition - 0.8270 82.70%
CYP2D6 inhibition - 0.9459 94.59%
CYP1A2 inhibition - 0.9365 93.65%
CYP2C8 inhibition - 0.7312 73.12%
CYP inhibitory promiscuity - 0.9704 97.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5776 57.76%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9305 93.05%
Skin irritation - 0.7968 79.68%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6476 64.76%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.8960 89.60%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7410 74.10%
Acute Oral Toxicity (c) III 0.6334 63.34%
Estrogen receptor binding + 0.6690 66.90%
Androgen receptor binding + 0.5712 57.12%
Thyroid receptor binding + 0.5663 56.63%
Glucocorticoid receptor binding + 0.6224 62.24%
Aromatase binding + 0.6042 60.42%
PPAR gamma + 0.6014 60.14%
Honey bee toxicity - 0.8488 84.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.6874 68.74%

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
CHEMBL2581 P07339 Cathepsin D 98.95% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.57% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.39% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.54% 94.66%
CHEMBL3837 P07711 Cathepsin L 96.26% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 95.44% 94.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.37% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 93.20% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 92.27% 97.05%
CHEMBL255 P29275 Adenosine A2b receptor 90.93% 98.59%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.20% 99.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.21% 85.14%
CHEMBL228 P31645 Serotonin transporter 89.15% 95.51%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.96% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.94% 82.38%
CHEMBL2996 Q05655 Protein kinase C delta 88.43% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.41% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.31% 95.93%
CHEMBL4616 Q92847 Ghrelin receptor 88.17% 92.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.63% 88.56%
CHEMBL204 P00734 Thrombin 87.53% 96.01%
CHEMBL217 P14416 Dopamine D2 receptor 86.74% 95.62%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 86.45% 97.50%
CHEMBL4072 P07858 Cathepsin B 86.29% 93.67%
CHEMBL1949 P62937 Cyclophilin A 86.16% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.01% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.72% 92.12%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.60% 90.24%
CHEMBL1937 Q92769 Histone deacetylase 2 84.17% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 83.04% 95.92%
CHEMBL3691 Q13822 Autotaxin 83.03% 96.39%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.40% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.84% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.74% 90.93%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.45% 95.34%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.05% 97.56%

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 10393416
LOTUS LTS0033661
wikiData Q77373810