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Dentigerumycin B

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 c20ec5e5-7eb0-4299-ba7a-5bf4ddc957db
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-N-[(3R,13R,20S,21S,24R,27S)-11,25-dihydroxy-24-[(1S)-1-hydroxyethyl]-2,9,12,19,23,26-hexaoxo-21-propan-2-yl-22-oxa-1,7,8,11,17,18,25,31-octazatetracyclo[25.4.0.03,8.013,18]hentriacontan-20-yl]-2-hydroxypropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H65N9O14/c1-7-23-15-16-39(58,62-27(23)8-2)38(6,57)37(56)43-29-31(21(3)4)61-36(55)30(22(5)49)48(60)34(53)26-14-11-18-41-46(26)33(52)25-13-10-17-40-45(25)28(50)20-44(59)32(51)24-12-9-19-42-47(24)35(29)54/h21-27,29-31,40-42,49,57-60H,7-20H2,1-6H3,(H,43,56)/t22-,23-,24+,25+,26-,27+,29-,30+,31-,38+,39+/m0/s1
InChI Key LIDQMIXLFKMPRJ-ALHWGSAKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H65N9O14
Molecular Weight 884.00 g/mol
Exact Mass 883.46509778 g/mol
Topological Polar Surface Area (TPSA) 303.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -2.22
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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(2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-N-[(3R,13R,20S,21S,24R,27S)-11,25-dihydroxy-24-[(1S)-1-hydroxyethyl]-2,9,12,19,23,26-hexaoxo-21-propan-2-yl-22-oxa-1,7,8,11,17,18,25,31-octazatetracyclo[25.4.0.03,8.013,18]hentriacontan-20-yl]-2-hydroxypropanamide
(2R)-2-((2R,5S,6R)-5,6-Diethyl-2-hydroxyoxan-2-yl)-N-((3R,13R,20S,21S,24R,27S)-11,25-dihydroxy-24-((1S)-1-hydroxyethyl)-2,9,12,19,23,26-hexaoxo-21-(propan-2-yl)-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo(25.4.0.0,.0,)hentriacontan-20-yl)-2-hydroxypropanimidate
(2R)-2-[(2R,5S,6R)-5,6-Diethyl-2-hydroxyoxan-2-yl]-N-[(3R,13R,20S,21S,24R,27S)-11,25-dihydroxy-24-[(1S)-1-hydroxyethyl]-2,9,12,19,23,26-hexaoxo-21-(propan-2-yl)-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0,.0,]hentriacontan-20-yl]-2-hydroxypropanimidate
(2S)-2-((2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl)-N-((3R,13R,20S,21S,24R,27S)-11,25-dihydroxy-24-((1S)-1-hydroxyethyl)-2,9,12,19,23,26-hexaoxo-21-propan-2-yl-22-oxa-1,7,8,11,17,18,25,31-octazatetracyclo(25.4.0.03,8.013,18)hentriacontan-20-yl)-2-hydroxypropanamide
RefChem:131877
CHEBI:216425

2D Structure

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2D Structure of Dentigerumycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7329 73.29%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4234 42.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8658 86.58%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.7803 78.03%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8535 85.35%
CYP3A4 inhibition - 0.7970 79.70%
CYP2C9 inhibition - 0.7853 78.53%
CYP2C19 inhibition - 0.7582 75.82%
CYP2D6 inhibition - 0.8685 86.85%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition + 0.5937 59.37%
CYP inhibitory promiscuity - 0.9659 96.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4949 49.49%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4741 47.41%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6148 61.48%
skin sensitisation - 0.8355 83.55%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6765 67.65%
Acute Oral Toxicity (c) III 0.5965 59.65%
Estrogen receptor binding + 0.8049 80.49%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding + 0.5804 58.04%
Glucocorticoid receptor binding + 0.6776 67.76%
Aromatase binding + 0.6105 61.05%
PPAR gamma + 0.7437 74.37%
Honey bee toxicity - 0.7353 73.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7446 74.46%

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 99.61% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.15% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.60% 96.61%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.29% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 95.09% 91.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.41% 98.05%
CHEMBL4302 P08183 P-glycoprotein 1 93.17% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.70% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.99% 91.11%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.64% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.57% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.95% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.86% 97.14%
CHEMBL4072 P07858 Cathepsin B 89.36% 93.67%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.79% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.66% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.36% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.32% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.17% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 86.13% 97.05%
CHEMBL261 P00915 Carbonic anhydrase I 86.07% 96.76%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.63% 96.38%
CHEMBL255 P29275 Adenosine A2b receptor 85.34% 98.59%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.85% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.68% 89.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.62% 92.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.54% 90.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.37% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.11% 94.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.78% 96.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.68% 96.90%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.46% 95.34%
CHEMBL5255 O00206 Toll-like receptor 4 80.45% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 80.13% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.10% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.06% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139591057
LOTUS LTS0197158
wikiData Q105152131