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Tacrolimus 31 DMT

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 880bbc2e-601a-4d86-9256-d77e101a70cc
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 12-[1-(3,4-dihydroxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES (Canonical) CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)O)O)C)O)C)OC)OC
SMILES (Isomeric) CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)O)O)C)O)C)OC)OC
InChI InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3
InChI Key VHOPGJHKSPGXIZ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H67NO12
Molecular Weight 790.00 g/mol
Exact Mass 789.46632657 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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12-[1-(3,4-Dihydroxycyclohexyl)prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Tacrolimus 31 DMT
VHOPGJHKSPGXIZ-UHFFFAOYSA-N
17-Allyl-1,14-dihydroxy-12-[2-(3,4-dihydroxycyclohexyl)-1-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone

2D Structure

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2D Structure of Tacrolimus 31 DMT

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7949 79.49%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.6187 61.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9187 91.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9130 91.30%
P-glycoprotein inhibitior + 0.7739 77.39%
P-glycoprotein substrate + 0.9196 91.96%
CYP3A4 substrate + 0.7859 78.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8873 88.73%
CYP3A4 inhibition - 0.8670 86.70%
CYP2C9 inhibition - 0.8884 88.84%
CYP2C19 inhibition - 0.8990 89.90%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6394 63.94%
CYP inhibitory promiscuity - 0.9866 98.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4580 45.80%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7351 73.51%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4014 40.14%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.8848 88.48%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.7276 72.76%
Acute Oral Toxicity (c) III 0.6257 62.57%
Estrogen receptor binding + 0.8442 84.42%
Androgen receptor binding + 0.8611 86.11%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6934 69.34%
Aromatase binding + 0.6137 61.37%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.6231 62.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8704 87.04%

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 97.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.33% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.77% 95.89%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 94.40% 88.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.48% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.96% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.48% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.06% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.79% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.65% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 88.98% 91.49%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.46% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.94% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.93% 93.04%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.81% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.62% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.17% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 84.68% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.40% 98.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.82% 94.00%
CHEMBL1871 P10275 Androgen Receptor 82.18% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.47% 96.77%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.29% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.08% 100.00%

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 195811
LOTUS LTS0061832
wikiData Q104199419