PlantaeDB Logo
Login Sign-up

Dentigerumycin

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 1e7df115-5bd9-4021-a158-2b41a1b77310
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,29-dihydroxy-10,24-dimethyl-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-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxypropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H67N9O13/c1-8-12-24-15-16-40(59,62-29(24)9-2)39(7,58)38(57)45-30-31(21(3)4)61-37(56)22(5)44-32(51)28-19-25(50)20-43-48(28)34(53)26-13-10-17-41-46(26)33(52)23(6)49(60)35(54)27-14-11-18-42-47(27)36(30)55/h21-31,41-43,50,58-60H,8-20H2,1-7H3,(H,44,51)(H,45,57)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,39+,40+/m0/s1
InChI Key BJUCZDYVLAQTFF-NABKGELOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H67N9O13
Molecular Weight 882.00 g/mol
Exact Mass 881.48583323 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.93
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

Top
CHEMBL1213331
(2S)-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,29-dihydroxy-10,24-dimethyl-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-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxypropanamide

2D Structure

Top
2D Structure of Dentigerumycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6682 66.82%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4192 41.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8202 82.02%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7638 76.38%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.8293 82.93%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 0.7991 79.91%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.6663 66.63%
CYP2C9 inhibition - 0.7664 76.64%
CYP2C19 inhibition - 0.7346 73.46%
CYP2D6 inhibition - 0.8728 87.28%
CYP1A2 inhibition - 0.8642 86.42%
CYP2C8 inhibition + 0.7074 70.74%
CYP inhibitory promiscuity - 0.9634 96.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5014 50.14%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.5264 52.64%
Human Ether-a-go-go-Related Gene inhibition - 0.5204 52.04%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5226 52.26%
skin sensitisation - 0.8344 83.44%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5814 58.14%
Acute Oral Toxicity (c) III 0.6093 60.93%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.5657 56.57%
Glucocorticoid receptor binding + 0.6617 66.17%
Aromatase binding + 0.6287 62.87%
PPAR gamma + 0.7716 77.16%
Honey bee toxicity - 0.6671 66.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8423 84.23%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.97% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 99.67% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.23% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.99% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 96.56% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.61% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.89% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.56% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.16% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.97% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.60% 93.04%
CHEMBL255 P29275 Adenosine A2b receptor 90.37% 98.59%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.83% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.94% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.58% 89.34%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.49% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.37% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.34% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.33% 90.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.22% 96.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.76% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.58% 98.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.98% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.64% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 85.37% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.68% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.47% 94.50%
CHEMBL1902 P62942 FK506-binding protein 1A 84.15% 97.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.14% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.61% 97.64%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.00% 95.58%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.74% 80.33%
CHEMBL3468 P55210 Caspase-7 81.63% 95.68%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.46% 92.88%
CHEMBL5255 O00206 Toll-like receptor 4 80.90% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.87% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.40% 97.86%
CHEMBL2996 Q05655 Protein kinase C delta 80.40% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.37% 93.00%
CHEMBL1871 P10275 Androgen Receptor 80.27% 96.43%

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 25181359
LOTUS LTS0178961
wikiData Q104937352