PlantaeDB Logo
Login Sign-up

Dimethyl 9,25-dimethoxy-4,20,35,41-tetraoxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-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 a7105309-90d2-4751-9a6d-800530c1f941
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids
IUPAC Name dimethyl 9,25-dimethoxy-4,20,35,41-tetraoxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate
SMILES (Canonical) COC1=CC2=C(C=C1)N(C34C25CCN6C(=O)C=CC6(CC3)CC4C(=O)OC78CCN9C(=O)C=CC91CCC7(C(C1)C(=O)O5)N(C1=C8C=C(C=C1)OC)C(=O)OC)C(=O)OC
SMILES (Isomeric) COC1=CC2=C(C=C1)N(C34C25CCN6C(=O)C=CC6(CC3)CC4C(=O)OC78CCN9C(=O)C=CC91CCC7(C(C1)C(=O)O5)N(C1=C8C=C(C=C1)OC)C(=O)OC)C(=O)OC
InChI InChI=1S/C44H44N4O12/c1-55-25-5-7-31-27(21-25)43-17-19-45-33(49)9-11-39(45)13-15-41(43,47(31)37(53)57-3)29(23-39)36(52)60-44-18-20-46-34(50)10-12-40(46)14-16-42(44,30(24-40)35(51)59-43)48(38(54)58-4)32-8-6-26(56-2)22-28(32)44/h5-12,21-22,29-30H,13-20,23-24H2,1-4H3
InChI Key UTJFFMVUGYBKNI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C44H44N4O12
Molecular Weight 820.80 g/mol
Exact Mass 820.29557285 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Dimethyl 9,25-dimethoxy-4,20,35,41-tetraoxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9648 96.48%
Caco-2 - 0.8070 80.70%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6590 65.90%
OATP2B1 inhibitior - 0.5831 58.31%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8369 83.69%
P-glycoprotein substrate + 0.5511 55.11%
CYP3A4 substrate + 0.6781 67.81%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8257 82.57%
CYP3A4 inhibition + 0.7294 72.94%
CYP2C9 inhibition - 0.6226 62.26%
CYP2C19 inhibition + 0.6085 60.85%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.8187 81.87%
CYP2C8 inhibition - 0.7244 72.44%
CYP inhibitory promiscuity - 0.5749 57.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4913 49.13%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.8333 83.33%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7976 79.76%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5832 58.32%
skin sensitisation - 0.8884 88.84%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4878 48.78%
Acute Oral Toxicity (c) III 0.7076 70.76%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7820 78.20%
Thyroid receptor binding + 0.6705 67.05%
Glucocorticoid receptor binding + 0.7842 78.42%
Aromatase binding + 0.5975 59.75%
PPAR gamma + 0.7523 75.23%
Honey bee toxicity - 0.8767 87.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9837 98.37%

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 98.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.85% 91.11%
CHEMBL4208 P20618 Proteasome component C5 96.21% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.77% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.34% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.19% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.76% 91.07%
CHEMBL2581 P07339 Cathepsin D 88.65% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.35% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.93% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.21% 97.14%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.64% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.33% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.03% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.78% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.27% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.77% 99.23%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.38% 89.05%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.12% 92.67%

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.
Kopsia tenuis

Cross-Links

Top
PubChem 163077011
LOTUS LTS0169625
wikiData Q105278830