PlantaeDB Logo
Login Sign-up

Dityromycin

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 b5831dcc-f48d-42ba-8c35-089e52e3d37d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1S,4S,13S,16S,22S,25S,28S,29R,47S)-28-(dimethylamino)-44-hydroxy-10-[2-hydroxy-1-(oxiran-2-yl)ethylidene]-40-methoxy-14,29,46,49-tetramethyl-22-phenyl-13,25,47-tri(propan-2-yl)-30,38-dioxa-2,8,11,14,20,23,26,46,49-nonazahexacyclo[30.12.5.234,37.139,43.04,8.016,20]dopentaconta-32,34(52),35,37(51),39,41,43(50)-heptaene-3,9,12,15,21,24,27,31,45,48-decone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H88N10O16/c1-35(2)50-59(81)69-51(40-19-15-14-16-20-40)64(86)77-30-18-22-45(77)62(84)74(11)54(36(3)4)60(82)70-52(43(33-78)49-34-91-49)65(87)76-29-17-21-44(76)58(80)71-53-57(79)41-25-28-47(90-13)48(32-41)93-42-26-23-39(24-27-42)31-46(67(89)92-38(7)56(72(8)9)61(83)68-50)73(10)66(88)55(37(5)6)75(12)63(53)85/h14-16,19-20,23-28,31-32,35-38,44-45,49-51,53-57,78-79H,17-18,21-22,29-30,33-34H2,1-13H3,(H,68,83)(H,69,81)(H,70,82)(H,71,80)/t38-,44+,45+,49?,50+,51+,53+,54+,55+,56+,57?/m1/s1
InChI Key RSUZULAECJTHIX-RBZOKQBQSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C67H88N10O16
Molecular Weight 1289.50 g/mol
Exact Mass 1288.63797676 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

Top
RefChem:135227
SCHEMBL29885780
CHEBI:203018

2D Structure

Top
2D Structure of Dityromycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6054 60.54%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7435 74.35%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8171 81.71%
OATP1B3 inhibitior + 0.9202 92.02%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8542 85.42%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8518 85.18%
CYP3A4 substrate + 0.7507 75.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8045 80.45%
CYP3A4 inhibition - 0.6059 60.59%
CYP2C9 inhibition - 0.7698 76.98%
CYP2C19 inhibition - 0.8095 80.95%
CYP2D6 inhibition - 0.8606 86.06%
CYP1A2 inhibition - 0.8259 82.59%
CYP2C8 inhibition + 0.8292 82.92%
CYP inhibitory promiscuity - 0.8707 87.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5108 51.08%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.7527 75.27%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7110 71.10%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5284 52.84%
skin sensitisation - 0.8509 85.09%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9070 90.70%
Acute Oral Toxicity (c) III 0.6095 60.95%
Estrogen receptor binding + 0.7699 76.99%
Androgen receptor binding + 0.7782 77.82%
Thyroid receptor binding + 0.6702 67.02%
Glucocorticoid receptor binding + 0.7989 79.89%
Aromatase binding + 0.6490 64.90%
PPAR gamma + 0.8338 83.38%
Honey bee toxicity - 0.6450 64.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9733 97.33%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.86% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.17% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.95% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.76% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.47% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.22% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.82% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.98% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.39% 95.89%
CHEMBL204 P00734 Thrombin 93.30% 96.01%
CHEMBL1902 P62942 FK506-binding protein 1A 93.21% 97.05%
CHEMBL226 P30542 Adenosine A1 receptor 91.50% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.94% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 90.08% 92.97%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.45% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.99% 89.44%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.98% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.68% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.75% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.74% 96.47%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.17% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.71% 99.23%
CHEMBL2443 P49862 Kallikrein 7 84.76% 94.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.57% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.62% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.26% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.11% 97.25%
CHEMBL5028 O14672 ADAM10 80.79% 97.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.23% 99.18%

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 139584733
LOTUS LTS0163012
wikiData Q77374845