PlantaeDB Logo
Login Sign-up

7-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-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

Top
Internal ID f9026e1e-cdd5-4f2f-81ab-e962c56d8dc8
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines
IUPAC Name 7-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-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) CCCCCCCC1CC2CCC3=C(C(=NC(=N1)N23)C)C(=O)OCCCCCCCC4CC5CCC6N5C(=N4)N(C(C6)C)O
SMILES (Isomeric) CCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=NC(=N1)N23)C)C(=O)OCCCCCCC[C@@H]4C[C@@H]5CC[C@H]6N5C(=N4)N([C@H](C6)C)O
InChI InChI=1S/C35H56N6O3/c1-4-5-6-8-11-14-26-22-30-18-19-31-32(25(3)36-34(37-26)40(30)31)33(42)44-20-13-10-7-9-12-15-27-23-29-17-16-28-21-24(2)41(43)35(38-27)39(28)29/h24,26-30,43H,4-23H2,1-3H3/t24-,26+,27+,28+,29-,30-/m0/s1
InChI Key HKOJXFBELGWAOF-MAFAFXSISA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.8324 83.24%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5261 52.61%
OATP2B1 inhibitior + 0.5754 57.54%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9100 91.00%
P-glycoprotein inhibitior + 0.6690 66.90%
P-glycoprotein substrate + 0.6457 64.57%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.5184 51.84%
CYP2C9 inhibition - 0.7348 73.48%
CYP2C19 inhibition - 0.7037 70.37%
CYP2D6 inhibition - 0.7315 73.15%
CYP1A2 inhibition - 0.7071 70.71%
CYP2C8 inhibition + 0.6709 67.09%
CYP inhibitory promiscuity - 0.7338 73.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5895 58.95%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.8947 89.47%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.7937 79.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6442 64.42%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8170 81.70%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6076 60.76%
Acute Oral Toxicity (c) III 0.5974 59.74%
Estrogen receptor binding + 0.6882 68.82%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding - 0.5190 51.90%
Glucocorticoid receptor binding - 0.5154 51.54%
Aromatase binding + 0.6388 63.88%
PPAR gamma + 0.6121 61.21%
Honey bee toxicity - 0.8970 89.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7473 74.73%
Fish aquatic toxicity + 0.9797 97.97%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.27% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 95.19% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.50% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.19% 90.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.30% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.60% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.60% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.38% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL2885 P07451 Carbonic anhydrase III 88.29% 87.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.70% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.25% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.11% 96.47%
CHEMBL202 P00374 Dihydrofolate reductase 85.78% 89.92%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.70% 97.47%
CHEMBL5255 O00206 Toll-like receptor 4 84.65% 92.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.58% 95.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.06% 91.81%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.80% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.20% 94.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.28% 80.33%

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 163104286
LOTUS LTS0247266
wikiData Q105029832