PlantaeDB Logo
Login Sign-up

Dimethyl 11-(1-hydroxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylate

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 c9d3d06c-3dbe-40da-8e93-847123f7c611
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Triarylamines
IUPAC Name dimethyl 11-(1-hydroxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylate
SMILES (Canonical) CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)OC)C(C)O)C(=O)OC
SMILES (Isomeric) CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)OC)C(C)O)C(=O)OC
InChI InChI=1S/C32H26N4O5/c1-15-17-8-5-12-22-30(17)36(23-13-7-10-19(27(23)34-22)31(38)40-3)24-14-20(32(39)41-4)28-29(25(15)24)35-26-18(16(2)37)9-6-11-21(26)33-28/h5-16,34,37H,1-4H3
InChI Key ZWQICGUFPUFQSL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H26N4O5
Molecular Weight 546.60 g/mol
Exact Mass 546.19031994 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Dimethyl 11-(1-hydroxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7736 77.36%
Caco-2 - 0.7712 77.12%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7627 76.27%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.9119 91.19%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9582 95.82%
P-glycoprotein inhibitior + 0.8886 88.86%
P-glycoprotein substrate + 0.6865 68.65%
CYP3A4 substrate + 0.6784 67.84%
CYP2C9 substrate + 0.5872 58.72%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition - 0.7294 72.94%
CYP2C9 inhibition - 0.7912 79.12%
CYP2C19 inhibition - 0.8202 82.02%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.5223 52.23%
CYP2C8 inhibition + 0.6557 65.57%
CYP inhibitory promiscuity - 0.6839 68.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9026 90.26%
Carcinogenicity (trinary) Non-required 0.5143 51.43%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9358 93.58%
Skin irritation - 0.8182 81.82%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4243 42.43%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6052 60.52%
skin sensitisation - 0.9405 94.05%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8583 85.83%
Acute Oral Toxicity (c) III 0.6259 62.59%
Estrogen receptor binding + 0.7966 79.66%
Androgen receptor binding + 0.7333 73.33%
Thyroid receptor binding + 0.6958 69.58%
Glucocorticoid receptor binding + 0.7914 79.14%
Aromatase binding + 0.5557 55.57%
PPAR gamma + 0.7822 78.22%
Honey bee toxicity - 0.7607 76.07%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.6947 69.47%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.92% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.48% 99.23%
CHEMBL2535 P11166 Glucose transporter 94.46% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.19% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.06% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.25% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.41% 97.36%
CHEMBL1914 P06276 Butyrylcholinesterase 89.96% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.71% 93.03%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 88.75% 95.71%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 88.45% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.35% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.80% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.79% 93.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.63% 89.44%
CHEMBL3524 P56524 Histone deacetylase 4 84.83% 92.97%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.66% 95.69%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.30% 85.49%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.25% 98.05%

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 14218507
LOTUS LTS0262484
wikiData Q105385153