PlantaeDB Logo
Login Sign-up

Chimeramycin A

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 f094a747-a158-4a31-b1ee-09e38786bb42
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(4R,5S,6R,7S,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-7-formyl-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H80N2O14/c1-15-35-26(3)20-25(2)16-18-36(61-39-19-17-34(48(11)12)29(6)56-39)27(4)21-33(24-50)43(28(5)37(59-32(9)51)22-38(52)60-35)63-46-42(53)41(49(13)14)44(30(7)58-46)62-40-23-47(10,55)45(54)31(8)57-40/h16,18,20,24,26-31,33-37,39-46,53-55H,15,17,19,21-23H2,1-14H3/b18-16+,25-20+/t26-,27+,28-,29+,30+,31-,33+,34-,35+,36?,37+,39-,40-,41+,42+,43+,44+,45-,46-,47+/m0/s1
InChI Key ASNJGNMYROPVAB-QRZIOQSRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H80N2O14
Molecular Weight 897.10 g/mol
Exact Mass 896.56095523 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
87084-47-7
Tylosin, 23-de((6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy)-9-deoxo-9-((5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-, 3-acetate, (9R(2R,5S,6R))-

2D Structure

Top
2D Structure of Chimeramycin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7935 79.35%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6165 61.65%
OATP2B1 inhibitior - 0.8676 86.76%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9286 92.86%
P-glycoprotein inhibitior + 0.7588 75.88%
P-glycoprotein substrate + 0.7901 79.01%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.8431 84.31%
CYP2C9 inhibition - 0.8799 87.99%
CYP2C19 inhibition - 0.8655 86.55%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.9064 90.64%
CYP2C8 inhibition + 0.6805 68.05%
CYP inhibitory promiscuity - 0.9670 96.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5127 51.27%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.7454 74.54%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6644 66.44%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6949 69.49%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9048 90.48%
Acute Oral Toxicity (c) III 0.6169 61.69%
Estrogen receptor binding - 0.5232 52.32%
Androgen receptor binding + 0.6644 66.44%
Thyroid receptor binding + 0.5675 56.75%
Glucocorticoid receptor binding + 0.7363 73.63%
Aromatase binding - 0.6416 64.16%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.5670 56.70%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8278 82.78%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.28% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.13% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.46% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.58% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.71% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.62% 97.36%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.86% 97.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.39% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.05% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 88.12% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.64% 93.00%
CHEMBL4208 P20618 Proteasome component C5 87.48% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.55% 95.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.49% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.31% 99.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.40% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 83.30% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.27% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.86% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.92% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.39% 95.93%

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 6450490
LOTUS LTS0108523
wikiData Q105100055