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18-Methyltacrolimu

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 eb12f6e6-aa03-4f61-9ae7-59679176aa11
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (1R,9S,12S,13R,14S,17R,18Z,20R,21R,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,20,21,27-pentamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H71NO12/c1-11-14-32-20-25(2)29(6)26(3)21-38(55-9)41-39(56-10)22-28(5)45(53,58-41)42(50)43(51)46-18-13-12-15-33(46)44(52)57-40(30(7)35(48)24-36(32)49)27(4)19-31-16-17-34(47)37(23-31)54-8/h11,19-20,26,28-35,37-41,47-48,53H,1,12-18,21-24H2,2-10H3/b25-20-,27-19+/t26-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40-,41-,45-/m1/s1
InChI Key YTVFPQFGXFKUCL-WKHWFEOVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H71NO12
Molecular Weight 818.00 g/mol
Exact Mass 817.49762670 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18-Methyltacrolimu

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4842 48.42%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5721 57.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8265 82.65%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9478 94.78%
P-glycoprotein inhibitior + 0.7772 77.72%
P-glycoprotein substrate + 0.9008 90.08%
CYP3A4 substrate + 0.7785 77.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.8690 86.90%
CYP2C9 inhibition - 0.9053 90.53%
CYP2C19 inhibition - 0.8969 89.69%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.8874 88.74%
CYP2C8 inhibition + 0.6767 67.67%
CYP inhibitory promiscuity - 0.9807 98.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4767 47.67%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7406 74.06%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5524 55.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4294 42.94%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.9272 92.72%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6246 62.46%
Acute Oral Toxicity (c) III 0.6257 62.57%
Estrogen receptor binding + 0.8508 85.08%
Androgen receptor binding + 0.8371 83.71%
Thyroid receptor binding + 0.5348 53.48%
Glucocorticoid receptor binding + 0.7318 73.18%
Aromatase binding + 0.6184 61.84%
PPAR gamma + 0.7785 77.85%
Honey bee toxicity - 0.6254 62.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8302 83.02%

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
CHEMBL1902 P62942 FK506-binding protein 1A 99.85% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 95.35% 88.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.33% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.26% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.79% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.65% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.94% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.54% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.36% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.35% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.28% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.41% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.99% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.96% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.83% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.67% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.39% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.29% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.77% 93.40%
CHEMBL340 P08684 Cytochrome P450 3A4 83.75% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.06% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.93% 98.99%
CHEMBL1871 P10275 Androgen Receptor 82.62% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.50% 97.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.51% 91.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.21% 82.38%

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 139587214
LOTUS LTS0097410
wikiData Q77560489