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7-[(1R,4S,6R,10S)-7-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-8-en-6-yl]heptyl (1S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-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 6953297b-5185-4518-82af-5fa6d0c1eabb
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
IUPAC Name 7-[(1R,4S,6R,10S)-7-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-8-en-6-yl]heptyl (1S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56N6O3/c1-4-5-6-8-11-14-26-22-28-18-19-31-32(25(3)37-34(38-26)40(28)31)33(42)44-20-13-10-7-9-12-15-30-23-29-17-16-27-21-24(2)36-35(39(27)29)41(30)43/h24,26-30,43H,4-23H2,1-3H3/t24-,26+,27+,28-,29-,30+/m0/s1
InChI Key NNMOCIQZSZKYEQ-IIHGVIOESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56N6O3
Molecular Weight 608.90 g/mol
Exact Mass 608.44138967 g/mol
Topological Polar Surface Area (TPSA) 93.30 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.00
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(1R,4S,6R,10S)-7-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-8-en-6-yl]heptyl (1S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-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 + 0.9687 96.87%
Caco-2 - 0.8340 83.40%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5423 54.23%
OATP2B1 inhibitior + 0.5743 57.43%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9165 91.65%
P-glycoprotein inhibitior + 0.6768 67.68%
P-glycoprotein substrate + 0.6660 66.60%
CYP3A4 substrate + 0.6958 69.58%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.5519 55.19%
CYP2C9 inhibition - 0.7346 73.46%
CYP2C19 inhibition - 0.7011 70.11%
CYP2D6 inhibition - 0.7400 74.00%
CYP1A2 inhibition - 0.7184 71.84%
CYP2C8 inhibition + 0.6890 68.90%
CYP inhibitory promiscuity - 0.7141 71.41%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5897 58.97%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.8932 89.32%
Skin irritation - 0.7514 75.14%
Skin corrosion - 0.9138 91.38%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7183 71.83%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5496 54.96%
skin sensitisation - 0.8185 81.85%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6061 60.61%
Acute Oral Toxicity (c) III 0.5974 59.74%
Estrogen receptor binding + 0.7062 70.62%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding - 0.5192 51.92%
Glucocorticoid receptor binding - 0.5205 52.05%
Aromatase binding + 0.6484 64.84%
PPAR gamma + 0.6017 60.17%
Honey bee toxicity - 0.8741 87.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7373 73.73%
Fish aquatic toxicity + 0.9828 98.28%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.81% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 94.66% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.10% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.33% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.75% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 91.32% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.51% 95.89%
CHEMBL2885 P07451 Carbonic anhydrase III 90.47% 87.45%
CHEMBL2581 P07339 Cathepsin D 89.73% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.34% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.70% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.54% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.29% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.81% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 85.43% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.18% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.53% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.41% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.01% 94.33%
CHEMBL202 P00374 Dihydrofolate reductase 83.98% 89.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.81% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.29% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.94% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 82.70% 92.50%
CHEMBL261 P00915 Carbonic anhydrase I 82.34% 96.76%
CHEMBL230 P35354 Cyclooxygenase-2 81.76% 89.63%
CHEMBL4072 P07858 Cathepsin B 80.74% 93.67%

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 163105227
LOTUS LTS0031623
wikiData Q105182210