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[(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl] (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

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 eaf77aae-0a95-40c6-9b38-0430a2edd37d
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
IUPAC Name [(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl] (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H68N6O3/c1-5-6-7-8-9-12-15-18-30-25-34-22-23-35-36(29(4)40-38(41-30)44(34)35)37(46)48-28(3)17-14-11-10-13-16-19-31-26-33-21-20-32-24-27(2)45(47)39(42-31)43(32)33/h27-36,47H,5-26H2,1-4H3,(H,40,41)/t27-,28+,29+,30+,31+,32+,33-,34-,35-,36-/m0/s1
InChI Key FMRPIQGALIIBOX-SPGHEWNSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H68N6O3
Molecular Weight 669.00 g/mol
Exact Mass 668.53529005 g/mol
Topological Polar Surface Area (TPSA) 93.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 7.80
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl] (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9612 96.12%
Caco-2 - 0.8363 83.63%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4730 47.30%
OATP2B1 inhibitior - 0.5659 56.59%
OATP1B1 inhibitior + 0.8486 84.86%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8981 89.81%
P-glycoprotein inhibitior + 0.7058 70.58%
P-glycoprotein substrate + 0.8187 81.87%
CYP3A4 substrate + 0.6874 68.74%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.8149 81.49%
CYP3A4 inhibition - 0.7133 71.33%
CYP2C9 inhibition - 0.7749 77.49%
CYP2C19 inhibition - 0.7259 72.59%
CYP2D6 inhibition - 0.7850 78.50%
CYP1A2 inhibition - 0.7915 79.15%
CYP2C8 inhibition + 0.6097 60.97%
CYP inhibitory promiscuity - 0.7957 79.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5558 55.58%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7686 76.86%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4863 48.63%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8298 82.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.7787 77.87%
Acute Oral Toxicity (c) III 0.5923 59.23%
Estrogen receptor binding + 0.7608 76.08%
Androgen receptor binding + 0.6999 69.99%
Thyroid receptor binding + 0.5320 53.20%
Glucocorticoid receptor binding + 0.5574 55.74%
Aromatase binding + 0.6646 66.46%
PPAR gamma + 0.6474 64.74%
Honey bee toxicity - 0.8443 84.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8182 81.82%
Fish aquatic toxicity + 0.9026 90.26%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.89% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.63% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.82% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.70% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.32% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.92% 91.81%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.81% 90.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.79% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.96% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.43% 97.21%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.29% 82.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.79% 97.29%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.74% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.29% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.99% 98.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.33% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.78% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.68% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.11% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 83.11% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.03% 90.08%
CHEMBL238 Q01959 Dopamine transporter 82.91% 95.88%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.09% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.61% 92.88%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162852756
LOTUS LTS0049878
wikiData Q104998003